N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide

C68H80Cl3N17O6 — CID 157301319

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 157301319) has the molecular formula C68H80Cl3N17O6 and a molecular weight of 1337.86 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide
• PubChem CID: 157301319
• Molecular Formula: C68H80Cl3N17O6
• Molecular Weight: 1337.86 g/mol
• Exact Mass: 1335.55
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide
• SMILES: Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(N2CCCCC2)n1.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(N2CCNCC2)n1.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1cnnc(NC(C)C)n1
• InChI: InChI=1S/C24H28ClN5O2.C23H27ClN6O2.C21H25ClN6O2/c1-15-21(19-9-10-26-24(29-19)30-11-4-3-5-12-30)16(2)27-22(15)23(32)28-20(14-31)17-7-6-8-18(25)13-17;1-14-20(18-6-7-26-23(29-18)30-10-8-25-9-11-30)15(2)27-21(14)22(32)28-19(13-31)16-4-3-5-17(24)12-16;1-11(2)24-21-27-16(9-23-28-21)18-12(3)19(25-13(18)4)20(30)26-17(10-29)14-6-5-7-15(22)8-14/h6-10,13,20,27,31H,3-5,11-12,14H2,1-2H3,(H,28,32);3-7,12,19,25,27,31H,8-11,13H2,1-2H3,(H,28,32);5-9,11,17,25,29H,10H2,1-4H3,(H,26,30)(H,24,27,28)/t20-;19-;17-/m111/s1
• InChIKey: BBXZDFXJSVZGEW-XAPOLPSYSA-N
• XLogP: 10.23
• TPSA: 316.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1337.86
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide (CID 157301319) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(N2CCCCC2)n1.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(N2CCNCC2)n1.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1cnnc(NC(C)C)n1.

What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide?

The InChIKey is BBXZDFXJSVZGEW-XAPOLPSYSA-N. The full InChI is InChI=1S/C24H28ClN5O2.C23H27ClN6O2.C21H25ClN6O2/c1-15-21(19-9-10-26-24(29-19)30-11-4-3-5-12-30)16(2)27-22(15)23(32)28-20(14-31)17-7-6-8-18(25)13-17;1-14-20(18-6-7-26-23(29-18)30-10-8-25-9-11-30)15(2)27-21(14)22(32)28-19(13-31)16-4-3-5-17(24)12-16;1-11(2)24-21-27-16(9-23-28-21)18-12(3)19(25-13(18)4)20(30)26-17(10-29)14-6-5-7-15(22)8-14/h6-10,13,20,27,31H,3-5,11-12,14H2,1-2H3,(H,28,32);3-7,12,19,25,27,31H,8-11,13H2,1-2H3,(H,28,32);5-9,11,17,25,29H,10H2,1-4H3,(H,26,30)(H,24,27,28)/t20-;19-;17-/m111/s1.

What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide?

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 1337.86 g/mol, XLogP of 10.23, 19 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperazin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-[3-(propan-2-ylamino)-1,2,4-triazin-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 157301319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).