[2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone

C31H28BrClN6O — CID 142704015

IUPAC[2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESNCc1ccccc1-c1nn2c(Nc3ccccc3Cl)c(C(=O)N3CCC(c4ccccc4)CC3)cnc2c1Br
InChIInChI=1S/C31H28BrClN6O/c32-27-28(23-11-5-4-10-22(23)18-34)37-39-29(36-26-13-7-6-12-25(26)33)24(19-35-30(27)39)31(40)38-16-14-21(15-17-38)20-8-2-1-3-9-20/h1-13,19,21,36H,14-18,34H2
InChIKeyNVEHKRDBYBTBOK-UHFFFAOYSA-N
MW615.96 g/mol
LogP7.03
Rot. Bonds6

About [2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone

[2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 142704015) has the molecular formula C31H28BrClN6O and a molecular weight of 615.96 g/mol. Its IUPAC name is [2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
PubChem CID142704015
Molecular FormulaC31H28BrClN6O
Molecular Weight615.96 g/mol
Exact Mass614.12
IUPAC Name[2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
SMILESNCc1ccccc1-c1nn2c(Nc3ccccc3Cl)c(C(=O)N3CCC(c4ccccc4)CC3)cnc2c1Br
InChIInChI=1S/C31H28BrClN6O/c32-27-28(23-11-5-4-10-22(23)18-34)37-39-29(36-26-13-7-6-12-25(26)33)24(19-35-30(27)39)31(40)38-16-14-21(15-17-38)20-8-2-1-3-9-20/h1-13,19,21,36H,14-18,34H2
InChIKeyNVEHKRDBYBTBOK-UHFFFAOYSA-N
XLogP7.03
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.96
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-(7-Amino-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenyl)-3-(2-chlorophenyl)urea
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N-(3-(3-chlorophenyl)pyridin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49857227
N-[5-(3-chlorophenyl)-2-methyl-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497750
5-[(2-Chlorophenyl)methyl]-7-(2-chloro-4-piperidin-4-ylanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 57521077
N-[1-(4-chlorophenyl)-3-piperidin-4-ylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554749
N-[1-(2-chloro-4-methylphenyl)-3-piperidin-4-ylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328047
N-[1-(2-chloro-4-methylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328193
Pyrazolo[1,5-a]pyrimidine derivative 1
CID 16049464
Pyrazolo[1,5-a]pyrimidine derivative 5
CID 24772732
2-anilino-N-(4-chlorophenyl)-5-naphthalen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 44224748
N-[(4-bromophenyl)methyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
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US10065963, Example 184
CID 129097457

Frequently Asked Questions

What is the IUPAC name of [2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone (CID 142704015) is [2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone is NCc1ccccc1-c1nn2c(Nc3ccccc3Cl)c(C(=O)N3CCC(c4ccccc4)CC3)cnc2c1Br.
What is the InChIKey of [2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone?
The InChIKey is NVEHKRDBYBTBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrClN6O/c32-27-28(23-11-5-4-10-22(23)18-34)37-39-29(36-26-13-7-6-12-25(26)33)24(19-35-30(27)39)31(40)38-16-14-21(15-17-38)20-8-2-1-3-9-20/h1-13,19,21,36H,14-18,34H2.
What are the key properties of [2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone?
[2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 615.96 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(aminomethyl)phenyl]-3-bromo-7-(2-chloroanilino)pyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 142704015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).