(2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C186H212F3N41O18 — CID 158757032

IUPAC(2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CC1.COc1cc(Nc2nccc(-c3ccc(NC(=O)CC(C)(C)O)cc3)n2)ccc1N1CCOCC1.Cc1cc(Nc2nccc(-c3ccc(NC(=O)[C@H](C)N)cc3)n2)ccc1N1CCOCC1.Cc1cc(Nc2nccc(-c3ccc(NC(=O)[C@H]4CCCN4)cc3)n2)ccc1N1CCOCC1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@@H]5CCCO5)CC4)cc3)n2)cc1)[C@H]1CCCN1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)n2)cc1)[C@H]1CCCN1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@@H]1CN2CCC1C[C@H]2CO
InChIInChI=1S/C30H35N7O3.C29H34N6O3.C26H27F3N6O2.C26H30N6O2.C26H31N5O4.C25H27N5O2.C24H28N6O2/c38-28(26-3-1-14-31-26)33-22-7-5-21(6-8-22)25-13-15-32-30(35-25)34-23-9-11-24(12-10-23)36-16-18-37(19-17-36)29(39)27-4-2-20-40-27;36-19-25-17-21-10-12-35(25)18-26(21)28(37)31-22-3-1-20(2-4-22)27-9-11-30-29(33-27)32-23-5-7-24(8-6-23)34-13-15-38-16-14-34;27-26(28,29)20-16-19(7-8-23(20)35-12-14-37-15-13-35)33-25-31-11-9-21(34-25)17-3-5-18(6-4-17)32-24(36)22-2-1-10-30-22;1-18-17-21(8-9-24(18)32-13-15-34-16-14-32)30-26-28-12-10-22(31-26)19-4-6-20(7-5-19)29-25(33)23-3-2-11-27-23;1-26(2,33)17-24(32)28-19-6-4-18(5-7-19)21-10-11-27-25(30-21)29-20-8-9-22(23(16-20)34-3)31-12-14-35-15-13-31;1-25(11-12-25)23(31)27-19-4-2-18(3-5-19)22-10-13-26-24(29-22)28-20-6-8-21(9-7-20)30-14-16-32-17-15-30;1-16-15-20(7-8-22(16)30-11-13-32-14-12-30)28-24-26-10-9-21(29-24)18-3-5-19(6-4-18)27-23(31)17(2)25/h5-13,15,26-27,31H,1-4,14,16-20H2,(H,33,38)(H,32,34,35);1-9,11,21,25-26,36H,10,12-19H2,(H,31,37)(H,30,32,33);3-9,11,16,22,30H,1-2,10,12-15H2,(H,32,36)(H,31,33,34);4-10,12,17,23,27H,2-3,11,13-16H2,1H3,(H,29,33)(H,28,30,31);4-11,16,33H,12-15,17H2,1-3H3,(H,28,32)(H,27,29,30);2-10,13H,11-12,14-17H2,1H3,(H,27,31)(H,26,28,29);3-10,15,17H,11-14,25H2,1-2H3,(H,27,31)(H,26,28,29)/t26-,27+;21?,25-,26+;22-;23-;;;17-/m1011..0/s1
InChIKeyIOEVECLNEZMAKR-PSTMHFDYSA-N
MW3367.00 g/mol
LogP26.54
Rot. Bonds46

About (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 158757032) has the molecular formula C186H212F3N41O18 and a molecular weight of 3367.00 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID158757032
Molecular FormulaC186H212F3N41O18
Molecular Weight3367.00 g/mol
Exact Mass3364.69
IUPAC Name(2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CC1.COc1cc(Nc2nccc(-c3ccc(NC(=O)CC(C)(C)O)cc3)n2)ccc1N1CCOCC1.Cc1cc(Nc2nccc(-c3ccc(NC(=O)[C@H](C)N)cc3)n2)ccc1N1CCOCC1.Cc1cc(Nc2nccc(-c3ccc(NC(=O)[C@H]4CCCN4)cc3)n2)ccc1N1CCOCC1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@@H]5CCCO5)CC4)cc3)n2)cc1)[C@H]1CCCN1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)n2)cc1)[C@H]1CCCN1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@@H]1CN2CCC1C[C@H]2CO
InChIInChI=1S/C30H35N7O3.C29H34N6O3.C26H27F3N6O2.C26H30N6O2.C26H31N5O4.C25H27N5O2.C24H28N6O2/c38-28(26-3-1-14-31-26)33-22-7-5-21(6-8-22)25-13-15-32-30(35-25)34-23-9-11-24(12-10-23)36-16-18-37(19-17-36)29(39)27-4-2-20-40-27;36-19-25-17-21-10-12-35(25)18-26(21)28(37)31-22-3-1-20(2-4-22)27-9-11-30-29(33-27)32-23-5-7-24(8-6-23)34-13-15-38-16-14-34;27-26(28,29)20-16-19(7-8-23(20)35-12-14-37-15-13-35)33-25-31-11-9-21(34-25)17-3-5-18(6-4-17)32-24(36)22-2-1-10-30-22;1-18-17-21(8-9-24(18)32-13-15-34-16-14-32)30-26-28-12-10-22(31-26)19-4-6-20(7-5-19)29-25(33)23-3-2-11-27-23;1-26(2,33)17-24(32)28-19-6-4-18(5-7-19)21-10-11-27-25(30-21)29-20-8-9-22(23(16-20)34-3)31-12-14-35-15-13-31;1-25(11-12-25)23(31)27-19-4-2-18(3-5-19)22-10-13-26-24(29-22)28-20-6-8-21(9-7-20)30-14-16-32-17-15-30;1-16-15-20(7-8-22(16)30-11-13-32-14-12-30)28-24-26-10-9-21(29-24)18-3-5-19(6-4-18)27-23(31)17(2)25/h5-13,15,26-27,31H,1-4,14,16-20H2,(H,33,38)(H,32,34,35);1-9,11,21,25-26,36H,10,12-19H2,(H,31,37)(H,30,32,33);3-9,11,16,22,30H,1-2,10,12-15H2,(H,32,36)(H,31,33,34);4-10,12,17,23,27H,2-3,11,13-16H2,1H3,(H,29,33)(H,28,30,31);4-11,16,33H,12-15,17H2,1-3H3,(H,28,32)(H,27,29,30);2-10,13H,11-12,14-17H2,1H3,(H,27,31)(H,26,28,29);3-10,15,17H,11-14,25H2,1-2H3,(H,27,31)(H,26,28,29)/t26-,27+;21?,25-,26+;22-;23-;;;17-/m1011..0/s1
InChIKeyIOEVECLNEZMAKR-PSTMHFDYSA-N
XLogP26.54
TPSA691.01 Ų
H-Bond Donors20
H-Bond Acceptors51
Rotatable Bonds46
Heavy Atoms248
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003367.00
LogP ≤ 526.54
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 158757032) is (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is CC1(C(=O)Nc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CC1.COc1cc(Nc2nccc(-c3ccc(NC(=O)CC(C)(C)O)cc3)n2)ccc1N1CCOCC1.Cc1cc(Nc2nccc(-c3ccc(NC(=O)[C@H](C)N)cc3)n2)ccc1N1CCOCC1.Cc1cc(Nc2nccc(-c3ccc(NC(=O)[C@H]4CCCN4)cc3)n2)ccc1N1CCOCC1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@@H]5CCCO5)CC4)cc3)n2)cc1)[C@H]1CCCN1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)n2)cc1)[C@H]1CCCN1.O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@@H]1CN2CCC1C[C@H]2CO.
What is the InChIKey of (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is IOEVECLNEZMAKR-PSTMHFDYSA-N. The full InChI is InChI=1S/C30H35N7O3.C29H34N6O3.C26H27F3N6O2.C26H30N6O2.C26H31N5O4.C25H27N5O2.C24H28N6O2/c38-28(26-3-1-14-31-26)33-22-7-5-21(6-8-22)25-13-15-32-30(35-25)34-23-9-11-24(12-10-23)36-16-18-37(19-17-36)29(39)27-4-2-20-40-27;36-19-25-17-21-10-12-35(25)18-26(21)28(37)31-22-3-1-20(2-4-22)27-9-11-30-29(33-27)32-23-5-7-24(8-6-23)34-13-15-38-16-14-34;27-26(28,29)20-16-19(7-8-23(20)35-12-14-37-15-13-35)33-25-31-11-9-21(34-25)17-3-5-18(6-4-17)32-24(36)22-2-1-10-30-22;1-18-17-21(8-9-24(18)32-13-15-34-16-14-32)30-26-28-12-10-22(31-26)19-4-6-20(7-5-19)29-25(33)23-3-2-11-27-23;1-26(2,33)17-24(32)28-19-6-4-18(5-7-19)21-10-11-27-25(30-21)29-20-8-9-22(23(16-20)34-3)31-12-14-35-15-13-31;1-25(11-12-25)23(31)27-19-4-2-18(3-5-19)22-10-13-26-24(29-22)28-20-6-8-21(9-7-20)30-14-16-32-17-15-30;1-16-15-20(7-8-22(16)30-11-13-32-14-12-30)28-24-26-10-9-21(29-24)18-3-5-19(6-4-18)27-23(31)17(2)25/h5-13,15,26-27,31H,1-4,14,16-20H2,(H,33,38)(H,32,34,35);1-9,11,21,25-26,36H,10,12-19H2,(H,31,37)(H,30,32,33);3-9,11,16,22,30H,1-2,10,12-15H2,(H,32,36)(H,31,33,34);4-10,12,17,23,27H,2-3,11,13-16H2,1H3,(H,29,33)(H,28,30,31);4-11,16,33H,12-15,17H2,1-3H3,(H,28,32)(H,27,29,30);2-10,13H,11-12,14-17H2,1H3,(H,27,31)(H,26,28,29);3-10,15,17H,11-14,25H2,1-2H3,(H,27,31)(H,26,28,29)/t26-,27+;21?,25-,26+;22-;23-;;;17-/m1011..0/s1.
What are the key properties of (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 3367.00 g/mol, XLogP of 26.54, 46 rotatable bonds, 20 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]propanamide;3-hydroxy-N-[4-[2-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-methylbutanamide;(3S,6S)-6-(hydroxymethyl)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide;1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclopropane-1-carboxamide;(2R)-N-[4-[2-(3-methyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-morpholin-4-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide;(2R)-N-[4-[2-[4-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158757032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).