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

C25H26N8O2 — CID 57424701

IUPAC1-[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
SMILESCCn1ncc2c(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIInChI=1S/C25H26N8O2/c1-2-32-23-21(13-27-32)24(33-19-7-8-20(33)15-35-14-19)31-22(30-23)16-3-5-17(6-4-16)28-25(34)29-18-9-11-26-12-10-18/h3-6,9-13,19-20H,2,7-8,14-15H2,1H3,(H2,26,28,29,34)
InChIKeyAWTBEQWBRRKGKB-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.92
Rot. Bonds5

About 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

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 (PubChem CID 57424701) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID57424701
Molecular FormulaC25H26N8O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name1-[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
SMILESCCn1ncc2c(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIInChI=1S/C25H26N8O2/c1-2-32-23-21(13-27-32)24(33-19-7-8-20(33)15-35-14-19)31-22(30-23)16-3-5-17(6-4-16)28-25(34)29-18-9-11-26-12-10-18/h3-6,9-13,19-20H,2,7-8,14-15H2,1H3,(H2,26,28,29,34)
InChIKeyAWTBEQWBRRKGKB-UHFFFAOYSA-N
XLogP3.92
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[1-[2-(dimethylamino)ethyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
CID 57424436
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-[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
1-[4-[4-(6-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 66589090
1-[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-pyridin-4-ylurea
CID 69270964
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21.
What is the InChIKey of 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?
The InChIKey is AWTBEQWBRRKGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-2-32-23-21(13-27-32)24(33-19-7-8-20(33)15-35-14-19)31-22(30-23)16-3-5-17(6-4-16)28-25(34)29-18-9-11-26-12-10-18/h3-6,9-13,19-20H,2,7-8,14-15H2,1H3,(H2,26,28,29,34).
What are the key properties of 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?
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 has a molecular weight of 470.54 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57424701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).