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

C34H41N9O4 — CID 57424627

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

methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 57424627) has the molecular formula C34H41N9O4 and a molecular weight of 639.76 g/mol. Its IUPAC name is methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 57424627
• Molecular Formula: C34H41N9O4
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.33
• IUPAC Name: methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5ccc(CN(C)C)cc5)cc4)nc32)CC1
• InChI: InChI=1S/C34H41N9O4/c1-40(2)19-22-4-8-24(9-5-22)36-33(44)37-25-10-6-23(7-11-25)30-38-31(42-27-12-13-28(42)21-47-20-27)29-18-35-43(32(29)39-30)26-14-16-41(17-15-26)34(45)46-3/h4-11,18,26-28H,12-17,19-21H2,1-3H3,(H2,36,37,44)
• InChIKey: KUAVRCJQPQCFJA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 57424627) is methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5ccc(CN(C)C)cc5)cc4)nc32)CC1.

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

The InChIKey is KUAVRCJQPQCFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O4/c1-40(2)19-22-4-8-24(9-5-22)36-33(44)37-25-10-6-23(7-11-25)30-38-31(42-27-12-13-28(42)21-47-20-27)29-18-35-43(32(29)39-30)26-14-16-41(17-15-26)34(45)46-3/h4-11,18,26-28H,12-17,19-21H2,1-3H3,(H2,36,37,44).

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

methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 639.76 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57424627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).