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

C27H19BrClF3N6O — CID 21065525

IUPAC1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H19BrClF3N6O/c28-20-15-34-38-24(13-23(36-25(20)38)18-5-1-3-7-21(18)29)33-14-16-9-11-17(12-10-16)35-26(39)37-22-8-4-2-6-19(22)27(30,31)32/h1-13,15,33H,14H2,(H2,35,37,39)
InChIKeyNCIOMXCUIFRMFF-UHFFFAOYSA-N
MW615.84 g/mol
LogP8.09
Rot. Bonds6

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

1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 21065525) has the molecular formula C27H19BrClF3N6O and a molecular weight of 615.84 g/mol. Its IUPAC name is 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID21065525
Molecular FormulaC27H19BrClF3N6O
Molecular Weight615.84 g/mol
Exact Mass614.04
IUPAC Name1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H19BrClF3N6O/c28-20-15-34-38-24(13-23(36-25(20)38)18-5-1-3-7-21(18)29)33-14-16-9-11-17(12-10-16)35-26(39)37-22-8-4-2-6-19(22)27(30,31)32/h1-13,15,33H,14H2,(H2,35,37,39)
InChIKeyNCIOMXCUIFRMFF-UHFFFAOYSA-N
XLogP8.09
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 21065525) is 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is NCIOMXCUIFRMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrClF3N6O/c28-20-15-34-38-24(13-23(36-25(20)38)18-5-1-3-7-21(18)29)33-14-16-9-11-17(12-10-16)35-26(39)37-22-8-4-2-6-19(22)27(30,31)32/h1-13,15,33H,14H2,(H2,35,37,39).
What are the key properties of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 615.84 g/mol, XLogP of 8.09, 6 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]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 21065525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).