1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

C28H22BrF3N6O2 — CID 162556381

IUPAC1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H22BrF3N6O2/c29-21-16-35-38-25(13-23(36-26(21)38)19-5-1-4-8-24(19)39)33-14-17-9-11-18(12-10-17)15-34-27(40)37-22-7-3-2-6-20(22)28(30,31)32/h1-13,16,33,39H,14-15H2,(H2,34,37,40)
InChIKeyDPIIDAXCDLDUQN-UHFFFAOYSA-N
MW611.42 g/mol
LogP6.82
Rot. Bonds7

About 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 162556381) has the molecular formula C28H22BrF3N6O2 and a molecular weight of 611.42 g/mol. Its IUPAC name is 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID162556381
Molecular FormulaC28H22BrF3N6O2
Molecular Weight611.42 g/mol
Exact Mass610.09
IUPAC Name1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H22BrF3N6O2/c29-21-16-35-38-25(13-23(36-26(21)38)19-5-1-4-8-24(19)39)33-14-17-9-11-18(12-10-17)15-34-27(40)37-22-7-3-2-6-20(22)28(30,31)32/h1-13,16,33,39H,14-15H2,(H2,34,37,40)
InChIKeyDPIIDAXCDLDUQN-UHFFFAOYSA-N
XLogP6.82
TPSA103.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.42
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871354
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(4-fluorophenyl)urea
CID 21065551
N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
CID 142870657
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea
CID 21065852
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide
CID 21068149
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 143090397
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
CID 142871357
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 21067636
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-phenylpropanamide
CID 21068200

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 162556381) is 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCc1ccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is DPIIDAXCDLDUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrF3N6O2/c29-21-16-35-38-25(13-23(36-26(21)38)19-5-1-4-8-24(19)39)33-14-17-9-11-18(12-10-17)15-34-27(40)37-22-7-3-2-6-20(22)28(30,31)32/h1-13,16,33,39H,14-15H2,(H2,34,37,40).
What are the key properties of 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 611.42 g/mol, XLogP of 6.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162556381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).