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

C26H18BrClF2N6O — CID 21065528

IUPAC1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)urea
SMILESO=C(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C26H18BrClF2N6O/c27-21-14-32-36-24(12-23(35-25(21)36)20-3-1-2-4-22(20)28)31-13-15-5-7-18(8-6-15)33-26(37)34-19-10-16(29)9-17(30)11-19/h1-12,14,31H,13H2,(H2,33,34,37)
InChIKeyGKFUSMVAQDYASG-UHFFFAOYSA-N
MW583.82 g/mol
LogP7.35
Rot. Bonds6

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

1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)urea (PubChem CID 21065528) has the molecular formula C26H18BrClF2N6O and a molecular weight of 583.82 g/mol. Its IUPAC name is 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)urea
PubChem CID21065528
Molecular FormulaC26H18BrClF2N6O
Molecular Weight583.82 g/mol
Exact Mass582.04
IUPAC Name1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)urea
SMILESO=C(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C26H18BrClF2N6O/c27-21-14-32-36-24(12-23(35-25(21)36)20-3-1-2-4-22(20)28)31-13-15-5-7-18(8-6-15)33-26(37)34-19-10-16(29)9-17(30)11-19/h1-12,14,31H,13H2,(H2,33,34,37)
InChIKeyGKFUSMVAQDYASG-UHFFFAOYSA-N
XLogP7.35
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.82
LogP ≤ 57.35
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-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)urea (CID 21065528) is 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)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-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)urea is O=C(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)Nc1cc(F)cc(F)c1.
What is the InChIKey of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)urea?
The InChIKey is GKFUSMVAQDYASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrClF2N6O/c27-21-14-32-36-24(12-23(35-25(21)36)20-3-1-2-4-22(20)28)31-13-15-5-7-18(8-6-15)33-26(37)34-19-10-16(29)9-17(30)11-19/h1-12,14,31H,13H2,(H2,33,34,37).
What are the key properties of 1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)urea?
1-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,5-difluorophenyl)urea has a molecular weight of 583.82 g/mol, XLogP of 7.35, 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-(3,5-difluorophenyl)urea is sourced from PubChem (CID 21065528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).