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

C27H27BrClN5O — CID 21067621

IUPACN-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
SMILESO=C(Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)C1CCCCCC1
InChIInChI=1S/C27H27BrClN5O/c28-22-17-31-34-25(15-24(33-26(22)34)21-12-5-6-13-23(21)29)30-16-18-8-7-11-20(14-18)32-27(35)19-9-3-1-2-4-10-19/h5-8,11-15,17,19,30H,1-4,9-10,16H2,(H,32,35)
InChIKeyRLERMSBOUKOZAH-UHFFFAOYSA-N
MW552.90 g/mol
LogP7.33
Rot. Bonds6

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

N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide (PubChem CID 21067621) has the molecular formula C27H27BrClN5O and a molecular weight of 552.90 g/mol. Its IUPAC name is N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
PubChem CID21067621
Molecular FormulaC27H27BrClN5O
Molecular Weight552.90 g/mol
Exact Mass551.11
IUPAC NameN-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
SMILESO=C(Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)C1CCCCCC1
InChIInChI=1S/C27H27BrClN5O/c28-22-17-31-34-25(15-24(33-26(22)34)21-12-5-6-13-23(21)29)30-16-18-8-7-11-20(14-18)32-27(35)19-9-3-1-2-4-10-19/h5-8,11-15,17,19,30H,1-4,9-10,16H2,(H,32,35)
InChIKeyRLERMSBOUKOZAH-UHFFFAOYSA-N
XLogP7.33
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.90
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
N-[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 71213586
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
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-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]cyclopentanecarboxamide
CID 21067895
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
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,4-difluorophenyl)urea
CID 21065390
CID 89365717
CID 89365717
(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-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-phenoxybenzamide
CID 21067609
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-4-cyclohexylbenzamide
CID 21068313
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide
CID 21067591

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide?
The IUPAC name of N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide (CID 21067621) is N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide?
The canonical SMILES for N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide is O=C(Nc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1)C1CCCCCC1.
What is the InChIKey of N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide?
The InChIKey is RLERMSBOUKOZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN5O/c28-22-17-31-34-25(15-24(33-26(22)34)21-12-5-6-13-23(21)29)30-16-18-8-7-11-20(14-18)32-27(35)19-9-3-1-2-4-10-19/h5-8,11-15,17,19,30H,1-4,9-10,16H2,(H,32,35).
What are the key properties of N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide?
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide has a molecular weight of 552.90 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide is sourced from PubChem (CID 21067621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).