1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C52H69N17O4 — CID 91441077

About 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 91441077) has the molecular formula C52H69N17O4 and a molecular weight of 996.24 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 91441077
• Molecular Formula: C52H69N17O4
• Molecular Weight: 996.24 g/mol
• Exact Mass: 995.57
• IUPAC Name: 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)N(CCCN(C)C)N(C(=O)NCCN4CCN(C)CC4)c4ccc(-c5nc(N6CC7CCC(C6)O7)c6cnn(CC)c6n5)cc4)cc3)nc21
• InChI: InChI=1S/C52H69N17O4/c1-6-66-49-43(29-54-66)47(64-31-39-17-18-40(32-64)72-39)57-45(59-49)35-9-13-37(14-10-35)56-52(71)68(23-8-22-61(3)4)69(51(70)53-21-24-63-27-25-62(5)26-28-63)38-15-11-36(12-16-38)46-58-48(44-30-55-67(7-2)50(44)60-46)65-33-41-19-20-42(34-65)73-41/h9-16,29-30,39-42H,6-8,17-28,31-34H2,1-5H3,(H,53,70)(H,56,71)
• InChIKey: ZLDPAJKSEORUOL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 186.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.24
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 91441077) is 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)N(CCCN(C)C)N(C(=O)NCCN4CCN(C)CC4)c4ccc(-c5nc(N6CC7CCC(C6)O7)c6cnn(CC)c6n5)cc4)cc3)nc21.

What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is ZLDPAJKSEORUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N17O4/c1-6-66-49-43(29-54-66)47(64-31-39-17-18-40(32-64)72-39)57-45(59-49)35-9-13-37(14-10-35)56-52(71)68(23-8-22-61(3)4)69(51(70)53-21-24-63-27-25-62(5)26-28-63)38-15-11-36(12-16-38)46-58-48(44-30-55-67(7-2)50(44)60-46)65-33-41-19-20-42(34-65)73-41/h9-16,29-30,39-42H,6-8,17-28,31-34H2,1-5H3,(H,53,70)(H,56,71).

What are the key properties of 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 996.24 g/mol, XLogP of 5.24, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-N-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]anilino]-3-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 91441077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).