[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate

C44H52N14O5 — CID 91211965

About [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate

[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate (PubChem CID 91211965) has the molecular formula C44H52N14O5 and a molecular weight of 856.99 g/mol. Its IUPAC name is [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate
• PubChem CID: 91211965
• Molecular Formula: C44H52N14O5
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.42
• IUPAC Name: [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate
• SMILES: CN(C)CCCN(C(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C)c3n2)cc1)N(C)C(=O)Oc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C)c3n2)cc1
• InChI: InChI=1S/C44H52N14O5/c1-52(2)19-6-20-58(43(59)47-29-11-7-27(8-12-29)37-48-39-35(21-45-53(39)3)41(50-37)56-23-31-15-16-32(24-56)61-31)55(5)44(60)63-30-13-9-28(10-14-30)38-49-40-36(22-46-54(40)4)42(51-38)57-25-33-17-18-34(26-57)62-33/h7-14,21-22,31-34H,6,15-20,23-26H2,1-5H3,(H,47,59)
• InChIKey: WHQDACQQULNCRN-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 177.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate?

The IUPAC name of [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate (CID 91211965) is [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate.

What is the SMILES notation for [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate?

The canonical SMILES for [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate is CN(C)CCCN(C(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C)c3n2)cc1)N(C)C(=O)Oc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C)c3n2)cc1.

What is the InChIKey of [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate?

The InChIKey is WHQDACQQULNCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N14O5/c1-52(2)19-6-20-58(43(59)47-29-11-7-27(8-12-29)37-48-39-35(21-45-53(39)3)41(50-37)56-23-31-15-16-32(24-56)61-31)55(5)44(60)63-30-13-9-28(10-14-30)38-49-40-36(22-46-54(40)4)42(51-38)57-25-33-17-18-34(26-57)62-33/h7-14,21-22,31-34H,6,15-20,23-26H2,1-5H3,(H,47,59).

What are the key properties of [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate?

[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate has a molecular weight of 856.99 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl] N-[3-(dimethylamino)propyl-[[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-N-methylcarbamate is sourced from PubChem (CID 91211965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).