(3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

C25H25ClFN5O3S — CID 126662167

About (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol

(3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 126662167) has the molecular formula C25H25ClFN5O3S and a molecular weight of 530.03 g/mol. Its IUPAC name is (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
• PubChem CID: 126662167
• Molecular Formula: C25H25ClFN5O3S
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.14
• IUPAC Name: (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
• SMILES: Cc1ccc(S(=O)(=O)c2c(Cl)cnc3[nH]cc(-c4ncc(F)c(N[C@H]5CCCC(C)(O)C5)n4)c23)cc1
• InChI: InChI=1S/C25H25ClFN5O3S/c1-14-5-7-16(8-6-14)36(34,35)21-18(26)12-29-24-20(21)17(11-28-24)22-30-13-19(27)23(32-22)31-15-4-3-9-25(2,33)10-15/h5-8,11-13,15,33H,3-4,9-10H2,1-2H3,(H,28,29)(H,30,31,32)/t15-,25?/m0/s1
• InChIKey: ZOXPZBUIPRKTSH-JMTKMGNOSA-N
• XLogP: 5.06
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

The IUPAC name of (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol (CID 126662167) is (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol.

What is the SMILES notation for (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

The canonical SMILES for (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is Cc1ccc(S(=O)(=O)c2c(Cl)cnc3[nH]cc(-c4ncc(F)c(N[C@H]5CCCC(C)(O)C5)n4)c23)cc1.

What is the InChIKey of (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

The InChIKey is ZOXPZBUIPRKTSH-JMTKMGNOSA-N. The full InChI is InChI=1S/C25H25ClFN5O3S/c1-14-5-7-16(8-6-14)36(34,35)21-18(26)12-29-24-20(21)17(11-28-24)22-30-13-19(27)23(32-22)31-15-4-3-9-25(2,33)10-15/h5-8,11-13,15,33H,3-4,9-10H2,1-2H3,(H,28,29)(H,30,31,32)/t15-,25?/m0/s1.

What are the key properties of (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol?

(3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 530.03 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[5-chloro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 126662167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).