4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide

C32H40N6O2 — CID 144626424

About 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 144626424) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
• PubChem CID: 144626424
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
• SMILES: Cc1cc(-c2cnn3c(NCC4(CO)CCC5=CC5CC4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C32H40N6O2/c1-20-14-23(6-9-26(20)31(40)36-25-7-8-25)27-17-34-38-29(16-28(37-30(27)38)35-24-4-2-3-5-24)33-18-32(19-39)12-10-21-15-22(21)11-13-32/h6,9,14-17,21,24-25,33,39H,2-5,7-8,10-13,18-19H2,1H3,(H,35,37)(H,36,40)
• InChIKey: GGDBNKCQYVZBLD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 103.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The IUPAC name of 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 144626424) is 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide.

What is the SMILES notation for 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The canonical SMILES for 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4(CO)CCC5=CC5CC4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1.

What is the InChIKey of 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The InChIKey is GGDBNKCQYVZBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-20-14-23(6-9-26(20)31(40)36-25-7-8-25)27-17-34-38-29(16-28(37-30(27)38)35-24-4-2-3-5-24)33-18-32(19-39)12-10-21-15-22(21)11-13-32/h6,9,14-17,21,24-25,33,39H,2-5,7-8,10-13,18-19H2,1H3,(H,35,37)(H,36,40).

What are the key properties of 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide?

4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 540.71 g/mol, XLogP of 5.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclopentylamino)-7-[[4-(hydroxymethyl)-4-bicyclo[5.1.0]oct-1(8)-enyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 144626424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).