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

C26H27N7O2 — CID 25262782

IUPAC1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc21
InChIInChI=1S/C26H27N7O2/c1-2-33-25-22(14-27-33)24(32-15-20-12-13-21(16-32)35-20)30-23(31-25)17-8-10-19(11-9-17)29-26(34)28-18-6-4-3-5-7-18/h3-11,14,20-21H,2,12-13,15-16H2,1H3,(H2,28,29,34)
InChIKeyADCADUHNSKXDGZ-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.52
Rot. Bonds5

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

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea (PubChem CID 25262782) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
PubChem CID25262782
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc21
InChIInChI=1S/C26H27N7O2/c1-2-33-25-22(14-27-33)24(32-15-20-12-13-21(16-32)35-20)30-23(31-25)17-8-10-19(11-9-17)29-26(34)28-18-6-4-3-5-7-18/h3-11,14,20-21H,2,12-13,15-16H2,1H3,(H2,28,29,34)
InChIKeyADCADUHNSKXDGZ-UHFFFAOYSA-N
XLogP4.52
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea (CID 25262782) is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc21.
What is the InChIKey of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea?
The InChIKey is ADCADUHNSKXDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-2-33-25-22(14-27-33)24(32-15-20-12-13-21(16-32)35-20)30-23(31-25)17-8-10-19(11-9-17)29-26(34)28-18-6-4-3-5-7-18/h3-11,14,20-21H,2,12-13,15-16H2,1H3,(H2,28,29,34).
What are the key properties of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea?
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea has a molecular weight of 469.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 25262782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).