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

C27H29N7O3 — CID 45488052

IUPAC1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(hydroxymethyl)phenyl]urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21
InChIInChI=1S/C27H29N7O3/c1-2-34-26-23(13-28-34)25(33-14-21-11-12-22(15-33)37-21)31-24(32-26)18-5-9-20(10-6-18)30-27(36)29-19-7-3-17(16-35)4-8-19/h3-10,13,21-22,35H,2,11-12,14-16H2,1H3,(H2,29,30,36)
InChIKeyHNNBGLRKAYUYCE-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.02
Rot. Bonds6

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-[4-(hydroxymethyl)phenyl]urea

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(hydroxymethyl)phenyl]urea (PubChem CID 45488052) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 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-[4-(hydroxymethyl)phenyl]urea.

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-[4-(hydroxymethyl)phenyl]urea
PubChem CID45488052
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
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-[4-(hydroxymethyl)phenyl]urea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21
InChIInChI=1S/C27H29N7O3/c1-2-34-26-23(13-28-34)25(33-14-21-11-12-22(15-33)37-21)31-24(32-26)18-5-9-20(10-6-18)30-27(36)29-19-7-3-17(16-35)4-8-19/h3-10,13,21-22,35H,2,11-12,14-16H2,1H3,(H2,29,30,36)
InChIKeyHNNBGLRKAYUYCE-UHFFFAOYSA-N
XLogP4.02
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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-[4-(hydroxymethyl)phenyl]urea?
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-[4-(hydroxymethyl)phenyl]urea (CID 45488052) 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-[4-(hydroxymethyl)phenyl]urea.
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-[4-(hydroxymethyl)phenyl]urea?
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-[4-(hydroxymethyl)phenyl]urea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)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-[4-(hydroxymethyl)phenyl]urea?
The InChIKey is HNNBGLRKAYUYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-2-34-26-23(13-28-34)25(33-14-21-11-12-22(15-33)37-21)31-24(32-26)18-5-9-20(10-6-18)30-27(36)29-19-7-3-17(16-35)4-8-19/h3-10,13,21-22,35H,2,11-12,14-16H2,1H3,(H2,29,30,36).
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-[4-(hydroxymethyl)phenyl]urea?
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[4-(hydroxymethyl)phenyl]urea has a molecular weight of 499.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-[4-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 45488052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).