[3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate

C26H33N9O4 — CID 167294516

About [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate

[3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate (PubChem CID 167294516) has the molecular formula C26H33N9O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

• Compound Name: [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate
• PubChem CID: 167294516
• Molecular Formula: C26H33N9O4
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.27
• IUPAC Name: [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate
• SMILES: Cn1nc(COC2CCOC2)c2ncnc(/N=C3\CC(C4CCC(OC(=O)NCc5cccnc5)C4)NN3)c21
• InChI: InChI=1S/C26H33N9O4/c1-35-24-23(21(34-35)14-38-19-6-8-37-13-19)29-15-30-25(24)31-22-10-20(32-33-22)17-4-5-18(9-17)39-26(36)28-12-16-3-2-7-27-11-16/h2-3,7,11,15,17-20,32H,4-6,8-10,12-14H2,1H3,(H,28,36)(H,29,30,31,33)
• InChIKey: BIWQPXCAAQURNZ-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 149.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate?

The IUPAC name of [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate (CID 167294516) is [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate.

What is the SMILES notation for [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate?

The canonical SMILES for [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate is Cn1nc(COC2CCOC2)c2ncnc(/N=C3\CC(C4CCC(OC(=O)NCc5cccnc5)C4)NN3)c21.

What is the InChIKey of [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate?

The InChIKey is BIWQPXCAAQURNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O4/c1-35-24-23(21(34-35)14-38-19-6-8-37-13-19)29-15-30-25(24)31-22-10-20(32-33-22)17-4-5-18(9-17)39-26(36)28-12-16-3-2-7-27-11-16/h2-3,7,11,15,17-20,32H,4-6,8-10,12-14H2,1H3,(H,28,36)(H,29,30,31,33).

What are the key properties of [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate?

[3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 535.61 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[1-methyl-3-(oxolan-3-yloxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]iminopyrazolidin-3-yl]cyclopentyl] N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 167294516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).