1-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C45H52N14O7 — CID 90762951

About 1-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 90762951) has the molecular formula C45H52N14O7 and a molecular weight of 901.00 g/mol. Its IUPAC name is 1-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-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-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 90762951
• Molecular Formula: C45H52N14O7
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.41
• IUPAC Name: 1-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCO)c3n2)cc1)N(CCO)N(C(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCO)c3n2)cc1)C1CC1
• InChI: InChI=1S/C45H52N14O7/c60-18-15-56-42-36(21-46-56)40(54-23-32-11-12-33(24-54)65-32)50-38(52-42)27-1-5-29(6-2-27)48-44(63)58(17-20-62)59(31-9-10-31)45(64)49-30-7-3-28(4-8-30)39-51-41(55-25-34-13-14-35(26-55)66-34)37-22-47-57(16-19-61)43(37)53-39/h1-8,21-22,31-35,60-62H,9-20,23-26H2,(H,48,63)(H,49,64)
• InChIKey: QFLNOARAFIUPEB-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 237.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.00
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
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-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-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-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 90762951) is 1-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-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-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-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-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCO)c3n2)cc1)N(CCO)N(C(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCO)c3n2)cc1)C1CC1.

What is the InChIKey of 1-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is QFLNOARAFIUPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N14O7/c60-18-15-56-42-36(21-46-56)40(54-23-32-11-12-33(24-54)65-32)50-38(52-42)27-1-5-29(6-2-27)48-44(63)58(17-20-62)59(31-9-10-31)45(64)49-30-7-3-28(4-8-30)39-51-41(55-25-34-13-14-35(26-55)66-34)37-22-47-57(16-19-61)43(37)53-39/h1-8,21-22,31-35,60-62H,9-20,23-26H2,(H,48,63)(H,49,64).

What are the key properties of 1-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-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 901.00 g/mol, XLogP of 3.46, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-1-[2-hydroxyethyl-[[4-[1-(2-hydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]amino]-3-[4-[1-(2-hydroxyethyl)-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 90762951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).