4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C80H78Cl3F3N22O9S — CID 157359837

About 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 157359837) has the molecular formula C80H78Cl3F3N22O9S and a molecular weight of 1687.07 g/mol. Its IUPAC name is 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 157359837
• Molecular Formula: C80H78Cl3F3N22O9S
• Molecular Weight: 1687.07 g/mol
• Exact Mass: 1684.51
• IUPAC Name: 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(-c2nc(Nc3ccccc3)ncc2C#N)c1C.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1nc(N)ncc1C#N.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1nc(NCC(F)(F)F)ncc1C#N.Cc1[nH]c(S(=O)(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(N)n1
• InChI: InChI=1S/C22H20ClF3N6O2.C20H19ClN6O2.C20H19N5O2.C18H20ClN5O3S/c1-11-17(19-14(7-27)8-28-21(32-19)29-10-22(24,25)26)12(2)30-18(11)20(34)31-16(9-33)13-4-3-5-15(23)6-13;1-10-16(18-13(7-22)8-24-20(23)27-18)11(2)25-17(10)19(29)26-15(9-28)12-4-3-5-14(21)6-12;1-4-27-19(26)17-12(2)16(13(3)23-17)18-14(10-21)11-22-20(25-18)24-15-8-6-5-7-9-15;1-10-16(14-6-7-21-18(20)23-14)11(2)22-17(10)28(26,27)24-15(9-25)12-4-3-5-13(19)8-12/h3-6,8,16,30,33H,9-10H2,1-2H3,(H,31,34)(H,28,29,32);3-6,8,15,25,28H,9H2,1-2H3,(H,26,29)(H2,23,24,27);5-9,11,23H,4H2,1-3H3,(H,22,24,25);3-8,15,22,24-25H,9H2,1-2H3,(H2,20,21,23)/t16-;15-;;15-/m11.1/s1
• InChIKey: BIMUYRNNCIOQIY-SGZSLUOWSA-N
• XLogP: 12.93
• TPSA: 505.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.07
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 157359837) is 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2nc(Nc3ccccc3)ncc2C#N)c1C.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1nc(N)ncc1C#N.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1nc(NCC(F)(F)F)ncc1C#N.Cc1[nH]c(S(=O)(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(N)n1.

What is the InChIKey of 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is BIMUYRNNCIOQIY-SGZSLUOWSA-N. The full InChI is InChI=1S/C22H20ClF3N6O2.C20H19ClN6O2.C20H19N5O2.C18H20ClN5O3S/c1-11-17(19-14(7-27)8-28-21(32-19)29-10-22(24,25)26)12(2)30-18(11)20(34)31-16(9-33)13-4-3-5-15(23)6-13;1-10-16(18-13(7-22)8-24-20(23)27-18)11(2)25-17(10)19(29)26-15(9-28)12-4-3-5-14(21)6-12;1-4-27-19(26)17-12(2)16(13(3)23-17)18-14(10-21)11-22-20(25-18)24-15-8-6-5-7-9-15;1-10-16(14-6-7-21-18(20)23-14)11(2)22-17(10)28(26,27)24-15(9-25)12-4-3-5-13(19)8-12/h3-6,8,16,30,33H,9-10H2,1-2H3,(H,31,34)(H,28,29,32);3-6,8,15,25,28H,9H2,1-2H3,(H,26,29)(H2,23,24,27);5-9,11,23H,4H2,1-3H3,(H,22,24,25);3-8,15,22,24-25H,9H2,1-2H3,(H2,20,21,23)/t16-;15-;;15-/m11.1/s1.

What are the key properties of 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?

4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 1687.07 g/mol, XLogP of 12.93, 23 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-5-cyanopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-(2-aminopyrimidin-4-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-sulfonamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-cyano-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;ethyl 4-(2-anilino-5-cyanopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157359837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).