1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde

C24H35N7O3 — CID 140816359

About 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde

1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde (PubChem CID 140816359) has the molecular formula C24H35N7O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde
• PubChem CID: 140816359
• Molecular Formula: C24H35N7O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.28
• IUPAC Name: 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde
• SMILES: COc1cc(Nc2cc(CO)[nH]n2)nc(CNC2CC3CCCC(C4CCCC4)(C2)N3C=O)n1
• InChI: InChI=1S/C24H35N7O3/c1-34-23-11-20(26-21-10-18(14-32)29-30-21)27-22(28-23)13-25-17-9-19-7-4-8-24(12-17,31(19)15-33)16-5-2-3-6-16/h10-11,15-17,19,25,32H,2-9,12-14H2,1H3,(H2,26,27,28,29,30)
• InChIKey: XVDSVNUEHIEYEP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde?

The IUPAC name of 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde (CID 140816359) is 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde.

What is the SMILES notation for 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde?

The canonical SMILES for 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde is COc1cc(Nc2cc(CO)[nH]n2)nc(CNC2CC3CCCC(C4CCCC4)(C2)N3C=O)n1.

What is the InChIKey of 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde?

The InChIKey is XVDSVNUEHIEYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O3/c1-34-23-11-20(26-21-10-18(14-32)29-30-21)27-22(28-23)13-25-17-9-19-7-4-8-24(12-17,31(19)15-33)16-5-2-3-6-16/h10-11,15-17,19,25,32H,2-9,12-14H2,1H3,(H2,26,27,28,29,30).

What are the key properties of 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde?

1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde has a molecular weight of 469.59 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-methoxypyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonane-9-carbaldehyde is sourced from PubChem (CID 140816359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).