9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide

C48H70ClN7O7S — CID 166735112

About 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide

9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide (PubChem CID 166735112) has the molecular formula C48H70ClN7O7S and a molecular weight of 924.65 g/mol. Its IUPAC name is 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide.

Molecular Properties

• Compound Name: 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide
• PubChem CID: 166735112
• Molecular Formula: C48H70ClN7O7S
• Molecular Weight: 924.65 g/mol
• Exact Mass: 923.47
• IUPAC Name: 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C)C(C)(C)C)CC1
• InChI: InChI=1S/C48H70ClN7O7S/c1-30(2)63-40-27-36(32(5)25-39(40)52-47-50-28-37(49)45(54-47)51-38-17-15-16-18-41(38)64(61,62)31(3)4)34-21-23-55(24-22-34)43(59)20-14-12-10-11-13-19-42(58)53-44(48(7,8)9)46(60)56-29-35(57)26-33(56)6/h15-18,25,27-28,30-31,33-35,44,57H,10-14,19-24,26,29H2,1-9H3,(H,53,58)(H2,50,51,52,54)/t33-,35-,44-/m1/s1
• InChIKey: LSEJLDUYQCITAM-AWZVEXTGSA-N
• XLogP: 8.84
• TPSA: 183.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.65
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide?

The IUPAC name of 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide (CID 166735112) is 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide.

What is the SMILES notation for 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide?

The canonical SMILES for 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C)C(C)(C)C)CC1.

What is the InChIKey of 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide?

The InChIKey is LSEJLDUYQCITAM-AWZVEXTGSA-N. The full InChI is InChI=1S/C48H70ClN7O7S/c1-30(2)63-40-27-36(32(5)25-39(40)52-47-50-28-37(49)45(54-47)51-38-17-15-16-18-41(38)64(61,62)31(3)4)34-21-23-55(24-22-34)43(59)20-14-12-10-11-13-19-42(58)53-44(48(7,8)9)46(60)56-29-35(57)26-33(56)6/h15-18,25,27-28,30-31,33-35,44,57H,10-14,19-24,26,29H2,1-9H3,(H,53,58)(H2,50,51,52,54)/t33-,35-,44-/m1/s1.

What are the key properties of 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide?

9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide has a molecular weight of 924.65 g/mol, XLogP of 8.84, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-9-oxononanamide is sourced from PubChem (CID 166735112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).