1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol

C29H35N7O4S — CID 167426759

About 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol

1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol (PubChem CID 167426759) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol
• PubChem CID: 167426759
• Molecular Formula: C29H35N7O4S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.25
• IUPAC Name: 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol
• SMILES: CC1(CO)CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#CC2(O)CCCC2)CC1
• InChI: InChI=1S/C29H35N7O4S/c1-28(20-37)11-14-35(15-12-28)24-16-26(31-17-21(24)6-10-29(38)8-2-3-9-29)33-25-7-13-30-27(34-25)22-18-32-36(19-22)41(39,40)23-4-5-23/h7,13,16-19,23,37-38H,2-5,8-9,11-12,14-15,20H2,1H3,(H,30,31,33,34)
• InChIKey: ATTBYSWMPRENJN-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 146.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol?

The IUPAC name of 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol (CID 167426759) is 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol.

What is the SMILES notation for 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol?

The canonical SMILES for 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol is CC1(CO)CCN(c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#CC2(O)CCCC2)CC1.

What is the InChIKey of 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol?

The InChIKey is ATTBYSWMPRENJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-28(20-37)11-14-35(15-12-28)24-16-26(31-17-21(24)6-10-29(38)8-2-3-9-29)33-25-7-13-30-27(34-25)22-18-32-36(19-22)41(39,40)23-4-5-23/h7,13,16-19,23,37-38H,2-5,8-9,11-12,14-15,20H2,1H3,(H,30,31,33,34).

What are the key properties of 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol?

1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol has a molecular weight of 577.71 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-pyridinyl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 167426759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).