1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea

C25H25FN8O2 — CID 57424522

IUPAC1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCF)c3n2)cc1
InChIInChI=1S/C25H25FN8O2/c26-9-12-34-24-21(13-28-34)23(33-14-19-5-6-20(15-33)36-19)31-22(32-24)16-1-3-17(4-2-16)29-25(35)30-18-7-10-27-11-8-18/h1-4,7-8,10-11,13,19-20H,5-6,9,12,14-15H2,(H2,27,29,30,35)
InChIKeyWPNZFLVLMWYSPE-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.87
Rot. Bonds6

About 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 57424522) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID57424522
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea
SMILESO=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCF)c3n2)cc1
InChIInChI=1S/C25H25FN8O2/c26-9-12-34-24-21(13-28-34)23(33-14-19-5-6-20(15-33)36-19)31-22(32-24)16-1-3-17(4-2-16)29-25(35)30-18-7-10-27-11-8-18/h1-4,7-8,10-11,13,19-20H,5-6,9,12,14-15H2,(H2,27,29,30,35)
InChIKeyWPNZFLVLMWYSPE-UHFFFAOYSA-N
XLogP3.87
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea (CID 57424522) is 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea is O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCF)c3n2)cc1.
What is the InChIKey of 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is WPNZFLVLMWYSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c26-9-12-34-24-21(13-28-34)23(33-14-19-5-6-20(15-33)36-19)31-22(32-24)16-1-3-17(4-2-16)29-25(35)30-18-7-10-27-11-8-18/h1-4,7-8,10-11,13,19-20H,5-6,9,12,14-15H2,(H2,27,29,30,35).
What are the key properties of 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 488.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-fluoroethyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 57424522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).