6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide

C34H45ClN6O5S — CID 166735114

About 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide

6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide (PubChem CID 166735114) has the molecular formula C34H45ClN6O5S and a molecular weight of 685.29 g/mol. Its IUPAC name is 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide.

Molecular Properties

• Compound Name: 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
• PubChem CID: 166735114
• Molecular Formula: C34H45ClN6O5S
• Molecular Weight: 685.29 g/mol
• Exact Mass: 684.29
• IUPAC Name: 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCCC(N)=O)CC1
• InChI: InChI=1S/C34H45ClN6O5S/c1-21(2)46-29-19-25(24-14-16-41(17-15-24)32(43)13-9-8-12-31(36)42)23(5)18-28(29)39-34-37-20-26(35)33(40-34)38-27-10-6-7-11-30(27)47(44,45)22(3)4/h6-7,10-11,18-22,24H,8-9,12-17H2,1-5H3,(H2,36,42)(H2,37,38,39,40)
• InChIKey: ISWRWNNWJBSHJE-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 156.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.29
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide?

The IUPAC name of 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide (CID 166735114) is 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide.

What is the SMILES notation for 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide?

The canonical SMILES for 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCCC(N)=O)CC1.

What is the InChIKey of 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide?

The InChIKey is ISWRWNNWJBSHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN6O5S/c1-21(2)46-29-19-25(24-14-16-41(17-15-24)32(43)13-9-8-12-31(36)42)23(5)18-28(29)39-34-37-20-26(35)33(40-34)38-27-10-6-7-11-30(27)47(44,45)22(3)4/h6-7,10-11,18-22,24H,8-9,12-17H2,1-5H3,(H2,36,42)(H2,37,38,39,40).

What are the key properties of 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide?

6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide has a molecular weight of 685.29 g/mol, XLogP of 6.65, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide is sourced from PubChem (CID 166735114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).