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

C32H25BrClN5O — CID 21067636

IUPACN-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1
InChIInChI=1S/C32H25BrClN5O/c33-27-20-37-39-30(17-29(38-32(27)39)26-13-3-4-14-28(26)34)35-18-21-7-5-8-22(15-21)19-36-31(40)16-24-11-6-10-23-9-1-2-12-25(23)24/h1-15,17,20,35H,16,18-19H2,(H,36,40)
InChIKeyNDNYKJTZQQCHPW-UHFFFAOYSA-N
MW610.94 g/mol
LogP7.44
Rot. Bonds8

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

N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide (PubChem CID 21067636) has the molecular formula C32H25BrClN5O and a molecular weight of 610.94 g/mol. Its IUPAC name is N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide
PubChem CID21067636
Molecular FormulaC32H25BrClN5O
Molecular Weight610.94 g/mol
Exact Mass609.09
IUPAC NameN-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1
InChIInChI=1S/C32H25BrClN5O/c33-27-20-37-39-30(17-29(38-32(27)39)26-13-3-4-14-28(26)34)35-18-21-7-5-8-22(15-21)19-36-31(40)16-24-11-6-10-23-9-1-2-12-25(23)24/h1-15,17,20,35H,16,18-19H2,(H,36,40)
InChIKeyNDNYKJTZQQCHPW-UHFFFAOYSA-N
XLogP7.44
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.94
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]furan-2-carboxamide
CID 21067728
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide
CID 21067646
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
(E)-N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 21067690
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
CID 70806434
CID 70806434
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]methyl]phenyl]methyl]benzenesulfonamide
CID 21067720
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-phenylpropanamide
CID 21068200
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]propane-1-sulfonamide
CID 21067735
1-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 21065325
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea
CID 21065852

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]methyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide (CID 21067636) is N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)NCc1cccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)c1.
What is the InChIKey of N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide?
The InChIKey is NDNYKJTZQQCHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrClN5O/c33-27-20-37-39-30(17-29(38-32(27)39)26-13-3-4-14-28(26)34)35-18-21-7-5-8-22(15-21)19-36-31(40)16-24-11-6-10-23-9-1-2-12-25(23)24/h1-15,17,20,35H,16,18-19H2,(H,36,40).
What are the key properties of N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide?
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide has a molecular weight of 610.94 g/mol, XLogP of 7.44, 8 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]methyl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 21067636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).