1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea

C28H29N9O — CID 146660341

About 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea

1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea (PubChem CID 146660341) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea.

Molecular Properties

• Compound Name: 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea
• PubChem CID: 146660341
• Molecular Formula: C28H29N9O
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.25
• IUPAC Name: 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea
• SMILES: C#CCNC(=O)NC1(C)CCC(Nc2ccc(-c3cc(-c4cnn(C)c4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C28H29N9O/c1-4-11-30-27(38)35-28(2)9-7-23(8-10-28)34-25-6-5-19(14-31-25)24-12-20(22-16-32-36(3)17-22)18-37-26(24)21(13-29)15-33-37/h1,5-6,12,14-18,23H,7-11H2,2-3H3,(H,31,34)(H2,30,35,38)
• InChIKey: KTQWEIQZCBXJFQ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 124.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea?

The IUPAC name of 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea (CID 146660341) is 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea.

What is the SMILES notation for 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea?

The canonical SMILES for 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea is C#CCNC(=O)NC1(C)CCC(Nc2ccc(-c3cc(-c4cnn(C)c4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea?

The InChIKey is KTQWEIQZCBXJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O/c1-4-11-30-27(38)35-28(2)9-7-23(8-10-28)34-25-6-5-19(14-31-25)24-12-20(22-16-32-36(3)17-22)18-37-26(24)21(13-29)15-33-37/h1,5-6,12,14-18,23H,7-11H2,2-3H3,(H,31,34)(H2,30,35,38).

What are the key properties of 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea?

1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea has a molecular weight of 507.60 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]amino]-1-methylcyclohexyl]-3-prop-2-ynylurea is sourced from PubChem (CID 146660341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).