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

C25H31N7O2 — CID 57424672

IUPAC1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCCn1ncc2c(N3C4CCC3COC4)nc(-c3ccc(NC(=O)NC4CCCC4)cc3)nc21
InChIInChI=1S/C25H31N7O2/c1-2-31-23-21(13-26-31)24(32-19-11-12-20(32)15-34-14-19)30-22(29-23)16-7-9-18(10-8-16)28-25(33)27-17-5-3-4-6-17/h7-10,13,17,19-20H,2-6,11-12,14-15H2,1H3,(H2,27,28,33)
InChIKeyFZMBSBWLFYCGKO-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.94
Rot. Bonds5

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

1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 57424672) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID57424672
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCCn1ncc2c(N3C4CCC3COC4)nc(-c3ccc(NC(=O)NC4CCCC4)cc3)nc21
InChIInChI=1S/C25H31N7O2/c1-2-31-23-21(13-26-31)24(32-19-11-12-20(32)15-34-14-19)30-22(29-23)16-7-9-18(10-8-16)28-25(33)27-17-5-3-4-6-17/h7-10,13,17,19-20H,2-6,11-12,14-15H2,1H3,(H2,27,28,33)
InChIKeyFZMBSBWLFYCGKO-UHFFFAOYSA-N
XLogP3.94
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 57424701
2-hydroxyethyl N-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 66588961
[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid
CID 57424677
1-[4-(dimethylaminocarbamoyl)phenyl]-3-[4-[4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 66589039
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25262616
methyl 4-[6-[4-[[4-[(dimethylamino)methyl]phenyl]carbamoylamino]phenyl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 57424627
1-[4-[4-(7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 66589091
1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)spiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,1'-cyclopropane]-2-yl]phenyl]-3-(oxetan-3-yl)urea
CID 59634474
1-ethyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59634419
1-[4-[2-(dimethylamino)ethoxy]phenyl]-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 45488034
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-morpholin-4-ylethyl)urea
CID 57424452
1-[4-[2-(dimethylamino)ethylamino]phenyl]-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 45488081

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 57424672) is 1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CCn1ncc2c(N3C4CCC3COC4)nc(-c3ccc(NC(=O)NC4CCCC4)cc3)nc21.
What is the InChIKey of 1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is FZMBSBWLFYCGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-2-31-23-21(13-26-31)24(32-19-11-12-20(32)15-34-14-19)30-22(29-23)16-7-9-18(10-8-16)28-25(33)27-17-5-3-4-6-17/h7-10,13,17,19-20H,2-6,11-12,14-15H2,1H3,(H2,27,28,33).
What are the key properties of 1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 461.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[1-ethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 57424672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).