1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea

C30H36N10O4 — CID 142703849

About 1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea

1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (PubChem CID 142703849) has the molecular formula C30H36N10O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is 1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
• PubChem CID: 142703849
• Molecular Formula: C30H36N10O4
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.29
• IUPAC Name: 1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
• SMILES: CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(O)O)c5n4)cc3)cn2)CC1
• InChI: InChI=1S/C30H36N10O4/c1-37-10-12-38(13-11-37)25-9-6-21(14-31-25)34-30(43)33-20-4-2-19(3-5-20)27-35-28(39-16-22-7-8-23(17-39)44-22)24-15-32-40(18-26(41)42)29(24)36-27/h2-6,9,14-15,22-23,26,41-42H,7-8,10-13,16-18H2,1H3,(H2,33,34,43)
• InChIKey: RNRKOESDBRWSJF-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 157.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (CID 142703849) is 1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(O)O)c5n4)cc3)cn2)CC1.

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

The InChIKey is RNRKOESDBRWSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10O4/c1-37-10-12-38(13-11-37)25-9-6-21(14-31-25)34-30(43)33-20-4-2-19(3-5-20)27-35-28(39-16-22-7-8-23(17-39)44-22)24-15-32-40(18-26(41)42)29(24)36-27/h2-6,9,14-15,22-23,26,41-42H,7-8,10-13,16-18H2,1H3,(H2,33,34,43).

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

1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea has a molecular weight of 600.68 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(2,2-dihydroxyethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 142703849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).