1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C25H29N7O3 — CID 25260758

IUPAC1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(=O)CC4)c3n2)cc1
InChIInChI=1S/C25H29N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17,19-20H,6-11,13-14H2,1H3,(H2,26,28,34)
InChIKeyWRCVEGVPVQBJJW-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.30
Rot. Bonds4

About 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 25260758) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID25260758
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(=O)CC4)c3n2)cc1
InChIInChI=1S/C25H29N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17,19-20H,6-11,13-14H2,1H3,(H2,26,28,34)
InChIKeyWRCVEGVPVQBJJW-UHFFFAOYSA-N
XLogP3.30
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 25260757
CID 25260757
CID 25260915
CID 25260915
CID 25261231
CID 25261231
CID 44233160
CID 44233160
CID 44233389
CID 44233389
CID 44233390
CID 44233390
CID 44233391
CID 44233391
CID 44219749
CID 44219749
CID 44232916
CID 44232916
CID 44232918
CID 44232918
CID 44233161
CID 44233161
CID 44233162
CID 44233162

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 25260758) is 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(=O)CC4)c3n2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is WRCVEGVPVQBJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-26-25(34)28-16-4-2-15(3-5-16)22-29-23(31-13-19-10-11-20(14-31)35-19)21-12-27-32(24(21)30-22)17-6-8-18(33)9-7-17/h2-5,12,17,19-20H,6-11,13-14H2,1H3,(H2,26,28,34).
What are the key properties of 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 475.55 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 25260758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).