1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

C25H22F2N8O2 — CID 118489459

IUPAC1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H22F2N8O2/c1-25(2,3)20-11-21(35(34-20)16-7-4-14(26)5-8-16)32-24(36)31-15-6-9-19(18(27)10-15)37-23-17-12-30-33-22(17)28-13-29-23/h4-13H,1-3H3,(H2,31,32,36)(H,28,29,30,33)
InChIKeyWIYFPDFVLSYIRV-UHFFFAOYSA-N
MW504.50 g/mol
LogP5.55
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 118489459) has the molecular formula C25H22F2N8O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID118489459
Molecular FormulaC25H22F2N8O2
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Name1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H22F2N8O2/c1-25(2,3)20-11-21(35(34-20)16-7-4-14(26)5-8-16)32-24(36)31-15-6-9-19(18(27)10-15)37-23-17-12-30-33-22(17)28-13-29-23/h4-13H,1-3H3,(H2,31,32,36)(H,28,29,30,33)
InChIKeyWIYFPDFVLSYIRV-UHFFFAOYSA-N
XLogP5.55
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea with MolForge

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Related Compounds

Acrizanib
CID 59394698
Type II inhibitor, 5
CID 16061468
1-(4-(benzyloxy)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587530
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[[(6S)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxamide
CID 56970264
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[[(6R)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxamide
CID 59394091
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394170
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394180
5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394364
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575642
Sklb-677
CID 92135951
TAM&Met-IN-1
CID 146425949
3-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]urea (2)
CID 121225767

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 118489459) is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is WIYFPDFVLSYIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8O2/c1-25(2,3)20-11-21(35(34-20)16-7-4-14(26)5-8-16)32-24(36)31-15-6-9-19(18(27)10-15)37-23-17-12-30-33-22(17)28-13-29-23/h4-13H,1-3H3,(H2,31,32,36)(H,28,29,30,33).
What are the key properties of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 504.50 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 118489459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).