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

C27H21BrClFN6O — CID 21065540

IUPAC1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)Nc1ccccc1F
InChIInChI=1S/C27H21BrClFN6O/c28-20-16-33-36-25(13-24(34-26(20)36)19-5-1-2-6-21(19)29)31-14-17-9-11-18(12-10-17)15-32-27(37)35-23-8-4-3-7-22(23)30/h1-13,16,31H,14-15H2,(H2,32,35,37)
InChIKeyRGZIGJXSPZIDJB-UHFFFAOYSA-N
MW579.86 g/mol
LogP6.89
Rot. Bonds7

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

1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea (PubChem CID 21065540) has the molecular formula C27H21BrClFN6O and a molecular weight of 579.86 g/mol. Its IUPAC name is 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea
PubChem CID21065540
Molecular FormulaC27H21BrClFN6O
Molecular Weight579.86 g/mol
Exact Mass578.06
IUPAC Name1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea
SMILESO=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)Nc1ccccc1F
InChIInChI=1S/C27H21BrClFN6O/c28-20-16-33-36-25(13-24(34-26(20)36)19-5-1-2-6-21(19)29)31-14-17-9-11-18(12-10-17)15-32-27(37)35-23-8-4-3-7-22(23)30/h1-13,16,31H,14-15H2,(H2,32,35,37)
InChIKeyRGZIGJXSPZIDJB-UHFFFAOYSA-N
XLogP6.89
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.86
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Adenosine receptor antagonist 1
CID 156821369
3-(2-chlorophenyl)-2,5-dimethyl-N-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16449863
3-bromo-5-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 9909749
3-bromo-5-(2-chlorophenyl)-N-cyclopropylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066955
3-bromo-5-(2-chlorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066960
3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066962
N-benzyl-3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 44444384
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(3-(2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)urea
CID 46883715
N-[2-(2-chlorophenyl)ethyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168967
N-(4-{[3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino}phenyl)acetamide
CID 1872520
6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-N-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4114221
N-butyl-6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4119475

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea (CID 21065540) is 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea is O=C(NCc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)Nc1ccccc1F.
What is the InChIKey of 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea?
The InChIKey is RGZIGJXSPZIDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClFN6O/c28-20-16-33-36-25(13-24(34-26(20)36)19-5-1-2-6-21(19)29)31-14-17-9-11-18(12-10-17)15-32-27(37)35-23-8-4-3-7-22(23)30/h1-13,16,31H,14-15H2,(H2,32,35,37).
What are the key properties of 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea?
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea has a molecular weight of 579.86 g/mol, XLogP of 6.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 21065540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).