3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide

C48H60ClF3N10O6P2S — CID 130296003

About 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide

3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide (PubChem CID 130296003) has the molecular formula C48H60ClF3N10O6P2S and a molecular weight of 1059.53 g/mol. Its IUPAC name is 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide
• PubChem CID: 130296003
• Molecular Formula: C48H60ClF3N10O6P2S
• Molecular Weight: 1059.53 g/mol
• Exact Mass: 1058.35
• IUPAC Name: 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide
• SMILES: CCP(=O)(CC)c1ccc(Nc2nc(CP(C)(=O)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c(OC)c3)c(C(F)(F)F)c(NC3CCC(C(=O)NC4CCNCC4)C3)n2)cc1
• InChI: InChI=1S/C48H60ClF3N10O6P2S/c1-7-70(65,8-2)34-17-15-31(16-18-34)57-47-60-39(42(48(50,51)52)44(62-47)55-33-14-13-30(25-33)45(63)56-32-21-23-53-24-22-32)28-69(6,64)35-19-20-37(40(26-35)68-5)59-46-54-27-36(49)43(61-46)58-38-11-9-10-12-41(38)71(66,67)29(3)4/h9-12,15-20,26-27,29-30,32-33,53H,7-8,13-14,21-25,28H2,1-6H3,(H,56,63)(H2,54,58,59,61)(H2,55,57,60,62)
• InChIKey: LIUBBTLTBSPMJN-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 218.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.53
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide?

The IUPAC name of 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide (CID 130296003) is 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide.

What is the SMILES notation for 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide?

The canonical SMILES for 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide is CCP(=O)(CC)c1ccc(Nc2nc(CP(C)(=O)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c(OC)c3)c(C(F)(F)F)c(NC3CCC(C(=O)NC4CCNCC4)C3)n2)cc1.

What is the InChIKey of 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide?

The InChIKey is LIUBBTLTBSPMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60ClF3N10O6P2S/c1-7-70(65,8-2)34-17-15-31(16-18-34)57-47-60-39(42(48(50,51)52)44(62-47)55-33-14-13-30(25-33)45(63)56-32-21-23-53-24-22-32)28-69(6,64)35-19-20-37(40(26-35)68-5)59-46-54-27-36(49)43(61-46)58-38-11-9-10-12-41(38)71(66,67)29(3)4/h9-12,15-20,26-27,29-30,32-33,53H,7-8,13-14,21-25,28H2,1-6H3,(H,56,63)(H2,54,58,59,61)(H2,55,57,60,62).

What are the key properties of 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide?

3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide has a molecular weight of 1059.53 g/mol, XLogP of 9.66, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]methyl]-2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-piperidin-4-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 130296003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).