4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide

C31H35N9O3 — CID 45488060

About 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide

4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide (PubChem CID 45488060) has the molecular formula C31H35N9O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide
• PubChem CID: 45488060
• Molecular Formula: C31H35N9O3
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.29
• IUPAC Name: 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide
• SMILES: CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NN5CCCC5)cc4)cc3)nc21
• InChI: InChI=1S/C31H35N9O3/c1-2-40-29-26(17-32-40)28(38-18-24-13-14-25(19-38)43-24)35-27(36-29)20-5-9-22(10-6-20)33-31(42)34-23-11-7-21(8-12-23)30(41)37-39-15-3-4-16-39/h5-12,17,24-25H,2-4,13-16,18-19H2,1H3,(H,37,41)(H2,33,34,42)
• InChIKey: QWUNRYMMAGVRMS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 129.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide?

The IUPAC name of 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide (CID 45488060) is 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide?

The canonical SMILES for 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)NN5CCCC5)cc4)cc3)nc21.

What is the InChIKey of 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide?

The InChIKey is QWUNRYMMAGVRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O3/c1-2-40-29-26(17-32-40)28(38-18-24-13-14-25(19-38)43-24)35-27(36-29)20-5-9-22(10-6-20)33-31(42)34-23-11-7-21(8-12-23)30(41)37-39-15-3-4-16-39/h5-12,17,24-25H,2-4,13-16,18-19H2,1H3,(H,37,41)(H2,33,34,42).

What are the key properties of 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide?

4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide has a molecular weight of 581.68 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]-N-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 45488060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).