2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol

C27H29N9O3S — CID 171614267

About 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol

2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol (PubChem CID 171614267) has the molecular formula C27H29N9O3S and a molecular weight of 559.66 g/mol. Its IUPAC name is 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol.

Molecular Properties

• Compound Name: 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol
• PubChem CID: 171614267
• Molecular Formula: C27H29N9O3S
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.21
• IUPAC Name: 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol
• SMILES: Cn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2C2CC(O)CCCN2)cn1
• InChI: InChI=1S/C27H29N9O3S/c1-35-16-18(13-31-35)4-5-19-14-30-26(12-23(19)24-11-21(37)3-2-9-28-24)33-25-8-10-29-27(34-25)20-15-32-36(17-20)40(38,39)22-6-7-22/h8,10,12-17,21-22,24,28,37H,2-3,6-7,9,11H2,1H3,(H,29,30,33,34)
• InChIKey: FEDXXOGZPYCWQR-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 152.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol?

The IUPAC name of 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol (CID 171614267) is 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol.

What is the SMILES notation for 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol?

The canonical SMILES for 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol is Cn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2C2CC(O)CCCN2)cn1.

What is the InChIKey of 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol?

The InChIKey is FEDXXOGZPYCWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O3S/c1-35-16-18(13-31-35)4-5-19-14-30-26(12-23(19)24-11-21(37)3-2-9-28-24)33-25-8-10-29-27(34-25)20-15-32-36(17-20)40(38,39)22-6-7-22/h8,10,12-17,21-22,24,28,37H,2-3,6-7,9,11H2,1H3,(H,29,30,33,34).

What are the key properties of 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol?

2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol has a molecular weight of 559.66 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]azepan-4-ol is sourced from PubChem (CID 171614267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).