(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride

C91H128Cl6F3N19O10Sn — CID 165025465

IUPAC(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1cc(Cl)cc(N2CCOCC2)n1.CC(=O)c1cc(Cl)cc(N2CCOCC2)n1.CN(C)/C=C/C(=O)c1cc(Cl)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccnc(N)n2)nc(N2CCOCC2)c1.Cl.Clc1cc(Cl)nc(N2CCOCC2)c1.[H]N=C(N)N
InChIInChI=1S/C27H30F3N7O2.C14H18ClN3O2.C13H17ClN2O2.C11H13ClN2O2.C9H10Cl2N2O.C4H7O.3C4H9.CH5N3.ClH.Sn/c1-17-2-3-20(33-26(38)37-7-5-18(16-37)15-27(28,29)30)14-21(17)19-12-23(22-4-6-32-25(31)35-22)34-24(13-19)36-8-10-39-11-9-36;1-17(2)4-3-13(19)12-9-11(15)10-14(16-12)18-5-7-20-8-6-18;1-3-18-10(2)12-8-11(14)9-13(15-12)16-4-6-17-7-5-16;1-8(15)10-6-9(12)7-11(13-10)14-2-4-16-5-3-14;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;1-3-5-4-2;3*1-3-4-2;2-1(3)4;;/h2-4,6,12-14,18H,5,7-11,15-16H2,1H3,(H,33,38)(H2,31,32,35);3-4,9-10H,5-8H2,1-2H3;8-9H,2-7H2,1H3;6-7H,2-5H2,1H3;5-6H,1-4H2;1,4H2,2H3;3*1,3-4H2,2H3;(H5,2,3,4);1H;/b;4-3+;;;;;;;;;;/t18-;;;;;;;;;;;/m0.........../s1
InChIKeyRWQMIUPAWSFIQX-ZTUOAFNCSA-N
MW2036.57 g/mol
LogP18.33
Rot. Bonds28

About (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride

(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride (PubChem CID 165025465) has the molecular formula C91H128Cl6F3N19O10Sn and a molecular weight of 2036.57 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride
PubChem CID165025465
Molecular FormulaC91H128Cl6F3N19O10Sn
Molecular Weight2036.57 g/mol
Exact Mass2033.72
IUPAC Name(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1cc(Cl)cc(N2CCOCC2)n1.CC(=O)c1cc(Cl)cc(N2CCOCC2)n1.CN(C)/C=C/C(=O)c1cc(Cl)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccnc(N)n2)nc(N2CCOCC2)c1.Cl.Clc1cc(Cl)nc(N2CCOCC2)c1.[H]N=C(N)N
InChIInChI=1S/C27H30F3N7O2.C14H18ClN3O2.C13H17ClN2O2.C11H13ClN2O2.C9H10Cl2N2O.C4H7O.3C4H9.CH5N3.ClH.Sn/c1-17-2-3-20(33-26(38)37-7-5-18(16-37)15-27(28,29)30)14-21(17)19-12-23(22-4-6-32-25(31)35-22)34-24(13-19)36-8-10-39-11-9-36;1-17(2)4-3-13(19)12-9-11(15)10-14(16-12)18-5-7-20-8-6-18;1-3-18-10(2)12-8-11(14)9-13(15-12)16-4-6-17-7-5-16;1-8(15)10-6-9(12)7-11(13-10)14-2-4-16-5-3-14;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;1-3-5-4-2;3*1-3-4-2;2-1(3)4;;/h2-4,6,12-14,18H,5,7-11,15-16H2,1H3,(H,33,38)(H2,31,32,35);3-4,9-10H,5-8H2,1-2H3;8-9H,2-7H2,1H3;6-7H,2-5H2,1H3;5-6H,1-4H2;1,4H2,2H3;3*1,3-4H2,2H3;(H5,2,3,4);1H;/b;4-3+;;;;;;;;;;/t18-;;;;;;;;;;;/m0.........../s1
InChIKeyRWQMIUPAWSFIQX-ZTUOAFNCSA-N
XLogP18.33
TPSA342.67 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms130
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002036.57
LogP ≤ 518.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride?
The IUPAC name of (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride (CID 165025465) is (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride.
What is the SMILES notation for (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride?
The canonical SMILES for (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1cc(Cl)cc(N2CCOCC2)n1.CC(=O)c1cc(Cl)cc(N2CCOCC2)n1.CN(C)/C=C/C(=O)c1cc(Cl)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccnc(N)n2)nc(N2CCOCC2)c1.Cl.Clc1cc(Cl)nc(N2CCOCC2)c1.[H]N=C(N)N.
What is the InChIKey of (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride?
The InChIKey is RWQMIUPAWSFIQX-ZTUOAFNCSA-N. The full InChI is InChI=1S/C27H30F3N7O2.C14H18ClN3O2.C13H17ClN2O2.C11H13ClN2O2.C9H10Cl2N2O.C4H7O.3C4H9.CH5N3.ClH.Sn/c1-17-2-3-20(33-26(38)37-7-5-18(16-37)15-27(28,29)30)14-21(17)19-12-23(22-4-6-32-25(31)35-22)34-24(13-19)36-8-10-39-11-9-36;1-17(2)4-3-13(19)12-9-11(15)10-14(16-12)18-5-7-20-8-6-18;1-3-18-10(2)12-8-11(14)9-13(15-12)16-4-6-17-7-5-16;1-8(15)10-6-9(12)7-11(13-10)14-2-4-16-5-3-14;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;1-3-5-4-2;3*1-3-4-2;2-1(3)4;;/h2-4,6,12-14,18H,5,7-11,15-16H2,1H3,(H,33,38)(H2,31,32,35);3-4,9-10H,5-8H2,1-2H3;8-9H,2-7H2,1H3;6-7H,2-5H2,1H3;5-6H,1-4H2;1,4H2,2H3;3*1,3-4H2,2H3;(H5,2,3,4);1H;/b;4-3+;;;;;;;;;;/t18-;;;;;;;;;;;/m0.........../s1.
What are the key properties of (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride?
(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride has a molecular weight of 2036.57 g/mol, XLogP of 18.33, 28 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-[4-chloro-6-(1-ethoxyethenyl)-2-pyridinyl]morpholine;(E)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one;1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-(4,6-dichloro-2-pyridinyl)morpholine;guanidine;tributyl(1-ethoxyethenyl)stannane;hydrochloride is sourced from PubChem (CID 165025465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).