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

C28H34N8O4 — CID 25261554

About methyl 4-[6-[4-(cyclopropylcarbamoylamino)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-(cyclopropylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 25261554) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is methyl 4-[6-[4-(cyclopropylcarbamoylamino)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-(cyclopropylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 25261554
• Molecular Formula: C28H34N8O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: methyl 4-[6-[4-(cyclopropylcarbamoylamino)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)NC5CC5)cc4)nc32)CC1
• InChI: InChI=1S/C28H34N8O4/c1-39-28(38)34-12-10-20(11-13-34)36-26-23(14-29-36)25(35-15-21-8-9-22(16-35)40-21)32-24(33-26)17-2-4-18(5-3-17)30-27(37)31-19-6-7-19/h2-5,14,19-22H,6-13,15-16H2,1H3,(H2,30,31,37)
• InChIKey: OUSDGHINODPQOK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-(cyclopropylcarbamoylamino)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-(cyclopropylcarbamoylamino)phenyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 25261554) is methyl 4-[6-[4-(cyclopropylcarbamoylamino)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-(cyclopropylcarbamoylamino)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-(cyclopropylcarbamoylamino)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)NC5CC5)cc4)nc32)CC1.

What is the InChIKey of methyl 4-[6-[4-(cyclopropylcarbamoylamino)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 OUSDGHINODPQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-39-28(38)34-12-10-20(11-13-34)36-26-23(14-29-36)25(35-15-21-8-9-22(16-35)40-21)32-24(33-26)17-2-4-18(5-3-17)30-27(37)31-19-6-7-19/h2-5,14,19-22H,6-13,15-16H2,1H3,(H2,30,31,37).

What are the key properties of methyl 4-[6-[4-(cyclopropylcarbamoylamino)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-(cyclopropylcarbamoylamino)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 546.63 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[4-(cyclopropylcarbamoylamino)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 25261554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).