1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid

C106H121ClN22O11 — CID 159717111

IUPAC1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(Nc3ccccc3)cc2)C1.C=CC(=O)O.CC(C)(C)OC(=O)N(c1ccccc1)c1ccc(C(=O)c2c(N)ncnc2Cl)cc1.CC(C)(C)OC(=O)N(c1ccccc1)c1ccc(C(=O)c2c(N)ncnc2NC2CCCCC2)cc1.NC1CCCCC1.Nc1ncnc(N[C@@H]2CCCNC2)c1C(=O)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C28H33N5O3.C25H26N6O2.C22H21ClN4O3.C22H24N6O.C6H13N.C3H4O2/c1-28(2,3)36-27(35)33(21-12-8-5-9-13-21)22-16-14-19(15-17-22)24(34)23-25(29)30-18-31-26(23)32-20-10-6-4-7-11-20;1-2-21(32)31-14-6-9-20(15-31)30-25-22(24(26)27-16-28-25)23(33)17-10-12-19(13-11-17)29-18-7-4-3-5-8-18;1-22(2,3)30-21(29)27(15-7-5-4-6-8-15)16-11-9-14(10-12-16)18(28)17-19(23)25-13-26-20(17)24;23-21-19(22(26-14-25-21)28-18-7-4-12-24-13-18)20(29)15-8-10-17(11-9-15)27-16-5-2-1-3-6-16;7-6-4-2-1-3-5-6;1-2-3(4)5/h5,8-9,12-18,20H,4,6-7,10-11H2,1-3H3,(H3,29,30,31,32);2-5,7-8,10-13,16,20,29H,1,6,9,14-15H2,(H3,26,27,28,30);4-13H,1-3H3,(H2,24,25,26);1-3,5-6,8-11,14,18,24,27H,4,7,12-13H2,(H3,23,25,26,28);6H,1-5,7H2;2H,1H2,(H,4,5)/t;20-;;18-;;/m.1.1../s1
InChIKeyMZOOEQRPOSMEOH-KOGYOOOBSA-N
MW1914.73 g/mol
LogP19.48
Rot. Bonds24

About 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid

1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid (PubChem CID 159717111) has the molecular formula C106H121ClN22O11 and a molecular weight of 1914.73 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid.

Molecular Properties

Compound Name1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid
PubChem CID159717111
Molecular FormulaC106H121ClN22O11
Molecular Weight1914.73 g/mol
Exact Mass1912.93
IUPAC Name1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(Nc3ccccc3)cc2)C1.C=CC(=O)O.CC(C)(C)OC(=O)N(c1ccccc1)c1ccc(C(=O)c2c(N)ncnc2Cl)cc1.CC(C)(C)OC(=O)N(c1ccccc1)c1ccc(C(=O)c2c(N)ncnc2NC2CCCCC2)cc1.NC1CCCCC1.Nc1ncnc(N[C@@H]2CCCNC2)c1C(=O)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C28H33N5O3.C25H26N6O2.C22H21ClN4O3.C22H24N6O.C6H13N.C3H4O2/c1-28(2,3)36-27(35)33(21-12-8-5-9-13-21)22-16-14-19(15-17-22)24(34)23-25(29)30-18-31-26(23)32-20-10-6-4-7-11-20;1-2-21(32)31-14-6-9-20(15-31)30-25-22(24(26)27-16-28-25)23(33)17-10-12-19(13-11-17)29-18-7-4-3-5-8-18;1-22(2,3)30-21(29)27(15-7-5-4-6-8-15)16-11-9-14(10-12-16)18(28)17-19(23)25-13-26-20(17)24;23-21-19(22(26-14-25-21)28-18-7-4-12-24-13-18)20(29)15-8-10-17(11-9-15)27-16-5-2-1-3-6-16;7-6-4-2-1-3-5-6;1-2-3(4)5/h5,8-9,12-18,20H,4,6-7,10-11H2,1-3H3,(H3,29,30,31,32);2-5,7-8,10-13,16,20,29H,1,6,9,14-15H2,(H3,26,27,28,30);4-13H,1-3H3,(H2,24,25,26);1-3,5-6,8-11,14,18,24,27H,4,7,12-13H2,(H3,23,25,26,28);6H,1-5,7H2;2H,1H2,(H,4,5)/t;20-;;18-;;/m.1.1../s1
InChIKeyMZOOEQRPOSMEOH-KOGYOOOBSA-N
XLogP19.48
TPSA490.37 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001914.73
LogP ≤ 519.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid?
The IUPAC name of 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid (CID 159717111) is 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid.
What is the SMILES notation for 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid?
The canonical SMILES for 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid is C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(Nc3ccccc3)cc2)C1.C=CC(=O)O.CC(C)(C)OC(=O)N(c1ccccc1)c1ccc(C(=O)c2c(N)ncnc2Cl)cc1.CC(C)(C)OC(=O)N(c1ccccc1)c1ccc(C(=O)c2c(N)ncnc2NC2CCCCC2)cc1.NC1CCCCC1.Nc1ncnc(N[C@@H]2CCCNC2)c1C(=O)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid?
The InChIKey is MZOOEQRPOSMEOH-KOGYOOOBSA-N. The full InChI is InChI=1S/C28H33N5O3.C25H26N6O2.C22H21ClN4O3.C22H24N6O.C6H13N.C3H4O2/c1-28(2,3)36-27(35)33(21-12-8-5-9-13-21)22-16-14-19(15-17-22)24(34)23-25(29)30-18-31-26(23)32-20-10-6-4-7-11-20;1-2-21(32)31-14-6-9-20(15-31)30-25-22(24(26)27-16-28-25)23(33)17-10-12-19(13-11-17)29-18-7-4-3-5-8-18;1-22(2,3)30-21(29)27(15-7-5-4-6-8-15)16-11-9-14(10-12-16)18(28)17-19(23)25-13-26-20(17)24;23-21-19(22(26-14-25-21)28-18-7-4-12-24-13-18)20(29)15-8-10-17(11-9-15)27-16-5-2-1-3-6-16;7-6-4-2-1-3-5-6;1-2-3(4)5/h5,8-9,12-18,20H,4,6-7,10-11H2,1-3H3,(H3,29,30,31,32);2-5,7-8,10-13,16,20,29H,1,6,9,14-15H2,(H3,26,27,28,30);4-13H,1-3H3,(H2,24,25,26);1-3,5-6,8-11,14,18,24,27H,4,7,12-13H2,(H3,23,25,26,28);6H,1-5,7H2;2H,1H2,(H,4,5)/t;20-;;18-;;/m.1.1../s1.
What are the key properties of 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid?
1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid has a molecular weight of 1914.73 g/mol, XLogP of 19.48, 24 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-amino-5-(4-anilinobenzoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;[4-amino-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-5-yl]-(4-anilinophenyl)methanone;tert-butyl N-[4-(4-amino-6-chloropyrimidine-5-carbonyl)phenyl]-N-phenylcarbamate;tert-butyl N-[4-[4-amino-6-(cyclohexylamino)pyrimidine-5-carbonyl]phenyl]-N-phenylcarbamate;cyclohexanamine;prop-2-enoic acid is sourced from PubChem (CID 159717111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).