[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C34H36N8O5S — CID 167426809

About [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 167426809) has the molecular formula C34H36N8O5S and a molecular weight of 668.78 g/mol. Its IUPAC name is [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
• PubChem CID: 167426809
• Molecular Formula: C34H36N8O5S
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.25
• IUPAC Name: [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
• SMILES: O=C(c1ccc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC[C@H](O)C2)cc1)N1CCC(O)CC1
• InChI: InChI=1S/C34H36N8O5S/c43-27-12-16-40(17-13-27)34(45)24-6-3-23(4-7-24)5-8-25-19-36-32(18-30(25)41-15-1-2-28(44)22-41)38-31-11-14-35-33(39-31)26-20-37-42(21-26)48(46,47)29-9-10-29/h3-4,6-7,11,14,18-21,27-29,43-44H,1-2,9-10,12-13,15-17,22H2,(H,35,36,38,39)/t28-/m0/s1
• InChIKey: NQCPEDYJGXJCOU-NDEPHWFRSA-N
• XLogP: 2.78
• TPSA: 166.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	2.78
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 [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

The IUPAC name of [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 167426809) is [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

What is the SMILES notation for [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

The canonical SMILES for [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC[C@H](O)C2)cc1)N1CCC(O)CC1.

What is the InChIKey of [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

The InChIKey is NQCPEDYJGXJCOU-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H36N8O5S/c43-27-12-16-40(17-13-27)34(45)24-6-3-23(4-7-24)5-8-25-19-36-32(18-30(25)41-15-1-2-28(44)22-41)38-31-11-14-35-33(39-31)26-20-37-42(21-26)48(46,47)29-9-10-29/h3-4,6-7,11,14,18-21,27-29,43-44H,1-2,9-10,12-13,15-17,22H2,(H,35,36,38,39)/t28-/m0/s1.

What are the key properties of [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?

[4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 668.78 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridinyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 167426809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).