N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide

C29H29N7O4 — CID 177372274

About N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide

N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide (PubChem CID 177372274) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide
• PubChem CID: 177372274
• Molecular Formula: C29H29N7O4
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.23
• IUPAC Name: N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide
• SMILES: COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(C)C)cc5)n4)cc3n2)cnc1OC
• InChI: InChI=1S/C29H29N7O4/c1-18(2)40-22-10-8-19(9-11-22)28(37)30-17-21-6-5-7-25(32-21)34-26-15-27-33-23(12-13-36(27)35-26)20-14-24(38-3)29(39-4)31-16-20/h5-16,18H,17H2,1-4H3,(H,30,37)(H,32,34,35)
• InChIKey: UHAHZARPMJULFU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 124.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide?

The IUPAC name of N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide (CID 177372274) is N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide?

The canonical SMILES for N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide is COc1cc(-c2ccn3nc(Nc4cccc(CNC(=O)c5ccc(OC(C)C)cc5)n4)cc3n2)cnc1OC.

What is the InChIKey of N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide?

The InChIKey is UHAHZARPMJULFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-18(2)40-22-10-8-19(9-11-22)28(37)30-17-21-6-5-7-25(32-21)34-26-15-27-33-23(12-13-36(27)35-26)20-14-24(38-3)29(39-4)31-16-20/h5-16,18H,17H2,1-4H3,(H,30,37)(H,32,34,35).

What are the key properties of N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide?

N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide has a molecular weight of 539.60 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 177372274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).