(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide

C29H24BrN5O2 — CID 143090397

IUPAC(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)c1)C1C[C@H]1c1ccccc1
InChIInChI=1S/C29H24BrN5O2/c30-24-17-32-35-27(15-25(34-28(24)35)21-11-4-5-12-26(21)36)31-16-18-7-6-10-20(13-18)33-29(37)23-14-22(23)19-8-2-1-3-9-19/h1-13,15,17,22-23,31,36H,14,16H2,(H,33,37)/t22-,23?/m0/s1
InChIKeyNWBWBZDSFRXDJI-NQCNTLBGSA-N
MW554.45 g/mol
LogP6.22
Rot. Bonds7

About (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide

(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 143090397) has the molecular formula C29H24BrN5O2 and a molecular weight of 554.45 g/mol. Its IUPAC name is (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID143090397
Molecular FormulaC29H24BrN5O2
Molecular Weight554.45 g/mol
Exact Mass553.11
IUPAC Name(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)c1)C1C[C@H]1c1ccccc1
InChIInChI=1S/C29H24BrN5O2/c30-24-17-32-35-27(15-25(34-28(24)35)21-11-4-5-12-26(21)36)31-16-18-7-6-10-20(13-18)33-29(37)23-14-22(23)19-8-2-1-3-9-19/h1-13,15,17,22-23,31,36H,14,16H2,(H,33,37)/t22-,23?/m0/s1
InChIKeyNWBWBZDSFRXDJI-NQCNTLBGSA-N
XLogP6.22
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.45
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 21068279
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
CID 21067621
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]thiophene-3-carboxamide
CID 142871357
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide
CID 142870937
3-bromo-5-(2-chlorophenyl)-N-[[3-[1-(2,3-dihydro-1H-inden-2-yl)ethenylamino]phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 89058070
N-[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 71213586
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,4-difluorophenyl)urea
CID 21065390
3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
CID 149421310
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide
CID 21067609
N-[[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-hydroxybenzamide
CID 142870657
2-[3-bromo-7-[[4-(trifluoromethyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871354

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide (CID 143090397) is (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide is O=C(Nc1cccc(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)c1)C1C[C@H]1c1ccccc1.
What is the InChIKey of (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is NWBWBZDSFRXDJI-NQCNTLBGSA-N. The full InChI is InChI=1S/C29H24BrN5O2/c30-24-17-32-35-27(15-25(34-28(24)35)21-11-4-5-12-26(21)36)31-16-18-7-6-10-20(13-18)33-29(37)23-14-22(23)19-8-2-1-3-9-19/h1-13,15,17,22-23,31,36H,14,16H2,(H,33,37)/t22-,23?/m0/s1.
What are the key properties of (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
(2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 554.45 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 143090397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).