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

C32H36N8O5 — CID 57424445

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

methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]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 57424445) has the molecular formula C32H36N8O5 and a molecular weight of 612.69 g/mol. Its IUPAC name is methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]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: methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]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: 57424445
• Molecular Formula: C32H36N8O5
• Molecular Weight: 612.69 g/mol
• Exact Mass: 612.28
• IUPAC Name: methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)Nc5cccc(CO)c5)cc4)nc32)CC1
• InChI: InChI=1S/C32H36N8O5/c1-44-32(43)38-13-11-24(12-14-38)40-30-27(16-33-40)29(39-17-25-9-10-26(18-39)45-25)36-28(37-30)21-5-7-22(8-6-21)34-31(42)35-23-4-2-3-20(15-23)19-41/h2-8,15-16,24-26,41H,9-14,17-19H2,1H3,(H2,34,35,42)
• InChIKey: FKNILBMCHFSHHH-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 146.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.69
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]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 methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 57424445) is methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]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 methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]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 methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]carbamoylamino]phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)Nc5cccc(CO)c5)cc4)nc32)CC1.

What is the InChIKey of methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]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 FKNILBMCHFSHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O5/c1-44-32(43)38-13-11-24(12-14-38)40-30-27(16-33-40)29(39-17-25-9-10-26(18-39)45-25)36-28(37-30)21-5-7-22(8-6-21)34-31(42)35-23-4-2-3-20(15-23)19-41/h2-8,15-16,24-26,41H,9-14,17-19H2,1H3,(H2,34,35,42).

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

methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]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 612.69 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[4-[[3-(hydroxymethyl)phenyl]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 57424445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).