4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

C33H37N9O4S — CID 167426624

About 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167426624) has the molecular formula C33H37N9O4S and a molecular weight of 655.79 g/mol. Its IUPAC name is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
• PubChem CID: 167426624
• Molecular Formula: C33H37N9O4S
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.27
• IUPAC Name: 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
• SMILES: O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(O)CC4)c(C#Cc4ccc(CN5CCOCC5)nc4)cn3)n2)cn1
• InChI: InChI=1S/C33H37N9O4S/c43-28-7-5-26(6-8-28)38-30-17-32(36-19-24(30)3-1-23-2-4-27(35-18-23)22-41-13-15-46-16-14-41)39-31-11-12-34-33(40-31)25-20-37-42(21-25)47(44,45)29-9-10-29/h2,4,11-12,17-21,26,28-29,43H,5-10,13-16,22H2,(H2,34,36,38,39,40)
• InChIKey: MUHWHPWXHJPQHA-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 160.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167426624) is 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCC(O)CC4)c(C#Cc4ccc(CN5CCOCC5)nc4)cn3)n2)cn1.

What is the InChIKey of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?

The InChIKey is MUHWHPWXHJPQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N9O4S/c43-28-7-5-26(6-8-28)38-30-17-32(36-19-24(30)3-1-23-2-4-27(35-18-23)22-41-13-15-46-16-14-41)39-31-11-12-34-33(40-31)25-20-37-42(21-25)47(44,45)29-9-10-29/h2,4,11-12,17-21,26,28-29,43H,5-10,13-16,22H2,(H2,34,36,38,39,40).

What are the key properties of 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?

4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 655.79 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167426624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).