ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C32H43N9O4 — CID 25262466

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

ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 25262466) has the molecular formula C32H43N9O4 and a molecular weight of 617.76 g/mol. Its IUPAC name is ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 25262466
• Molecular Formula: C32H43N9O4
• Molecular Weight: 617.76 g/mol
• Exact Mass: 617.34
• IUPAC Name: ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NC5CCN(C)CC5)cc4)nc32)CC1
• InChI: InChI=1S/C32H43N9O4/c1-3-44-32(43)39-16-12-24(13-17-39)41-30-27(18-33-41)29(40-19-25-8-9-26(20-40)45-25)36-28(37-30)21-4-6-22(7-5-21)34-31(42)35-23-10-14-38(2)15-11-23/h4-7,18,23-26H,3,8-17,19-20H2,1-2H3,(H2,34,35,42)
• InChIKey: STYFMAGTPJPLKT-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.76
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 25262466) is ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NC5CCN(C)CC5)cc4)nc32)CC1.

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

The InChIKey is STYFMAGTPJPLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N9O4/c1-3-44-32(43)39-16-12-24(13-17-39)41-30-27(18-33-41)29(40-19-25-8-9-26(20-40)45-25)36-28(37-30)21-4-6-22(7-5-21)34-31(42)35-23-10-14-38(2)15-11-23/h4-7,18,23-26H,3,8-17,19-20H2,1-2H3,(H2,34,35,42).

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

ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 617.76 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[4-[(1-methylpiperidin-4-yl)carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25262466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).