N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane

C76H95Cl2N19O10 — CID 161082021

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane (PubChem CID 161082021) has the molecular formula C76H95Cl2N19O10 and a molecular weight of 1505.62 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane
• PubChem CID: 161082021
• Molecular Formula: C76H95Cl2N19O10
• Molecular Weight: 1505.62 g/mol
• Exact Mass: 1503.69
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane
• SMILES: C.C=C(O)c1[nH]c(C)c(-c2ccnc(N[C@@H](CC)CO)n2)c1C.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(N2CCOCC2)n1.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ncnc(N2CCOCC2)n1.Cc1[nH]c(C(=O)O)c(C)c1-c1ccnc(NC(C)C)n1
• InChI: InChI=1S/C23H26ClN5O3.C22H25ClN6O3.C16H22N4O2.C14H18N4O2.CH4/c1-14-20(18-6-7-25-23(28-18)29-8-10-32-11-9-29)15(2)26-21(14)22(31)27-19(13-30)16-4-3-5-17(24)12-16;1-13-18(20-24-12-25-22(28-20)29-6-8-32-9-7-29)14(2)26-19(13)21(31)27-17(11-30)15-4-3-5-16(23)10-15;1-5-12(8-21)19-16-17-7-6-13(20-16)14-9(2)15(11(4)22)18-10(14)3;1-7(2)16-14-15-6-5-10(18-14)11-8(3)12(13(19)20)17-9(11)4;/h3-7,12,19,26,30H,8-11,13H2,1-2H3,(H,27,31);3-5,10,12,17,26,30H,6-9,11H2,1-2H3,(H,27,31);6-7,12,18,21-22H,4-5,8H2,1-3H3,(H,17,19,20);5-7,17H,1-4H3,(H,19,20)(H,15,16,18);1H4/t19-;17-;12-;;/m110../s1
• InChIKey: UGAPAVNMIATWLN-FIOCTOBKSA-N
• XLogP: 11.52
• TPSA: 404.59 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1505.62
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane (CID 161082021) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane.

What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane is C.C=C(O)c1[nH]c(C)c(-c2ccnc(N[C@@H](CC)CO)n2)c1C.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ccnc(N2CCOCC2)n1.Cc1[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(C)c1-c1ncnc(N2CCOCC2)n1.Cc1[nH]c(C(=O)O)c(C)c1-c1ccnc(NC(C)C)n1.

What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane?

The InChIKey is UGAPAVNMIATWLN-FIOCTOBKSA-N. The full InChI is InChI=1S/C23H26ClN5O3.C22H25ClN6O3.C16H22N4O2.C14H18N4O2.CH4/c1-14-20(18-6-7-25-23(28-18)29-8-10-32-11-9-29)15(2)26-21(14)22(31)27-19(13-30)16-4-3-5-17(24)12-16;1-13-18(20-24-12-25-22(28-20)29-6-8-32-9-7-29)14(2)26-19(13)21(31)27-17(11-30)15-4-3-5-16(23)10-15;1-5-12(8-21)19-16-17-7-6-13(20-16)14-9(2)15(11(4)22)18-10(14)3;1-7(2)16-14-15-6-5-10(18-14)11-8(3)12(13(19)20)17-9(11)4;/h3-7,12,19,26,30H,8-11,13H2,1-2H3,(H,27,31);3-5,10,12,17,26,30H,6-9,11H2,1-2H3,(H,27,31);6-7,12,18,21-22H,4-5,8H2,1-3H3,(H,17,19,20);5-7,17H,1-4H3,(H,19,20)(H,15,16,18);1H4/t19-;17-;12-;;/m110../s1.

What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane?

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane has a molecular weight of 1505.62 g/mol, XLogP of 11.52, 22 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane is sourced from PubChem (CID 161082021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).