N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C28H26ClN7 — CID 69327504

IUPACN-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1cc2ccc(-c3ccccc3)nc2cc1-c1[nH]nc2ncnc(NC3CC(CN4CCC4)C3)c12
InChIInChI=1S/C28H26ClN7/c29-22-13-19-7-8-23(18-5-2-1-3-6-18)33-24(19)14-21(22)26-25-27(30-16-31-28(25)35-34-26)32-20-11-17(12-20)15-36-9-4-10-36/h1-3,5-8,13-14,16-17,20H,4,9-12,15H2,(H2,30,31,32,34,35)
InChIKeyJUIRNDOYVRNVTK-UHFFFAOYSA-N
MW496.02 g/mol
LogP5.78
Rot. Bonds6

About N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 69327504) has the molecular formula C28H26ClN7 and a molecular weight of 496.02 g/mol. Its IUPAC name is N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID69327504
Molecular FormulaC28H26ClN7
Molecular Weight496.02 g/mol
Exact Mass495.19
IUPAC NameN-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1cc2ccc(-c3ccccc3)nc2cc1-c1[nH]nc2ncnc(NC3CC(CN4CCC4)C3)c12
InChIInChI=1S/C28H26ClN7/c29-22-13-19-7-8-23(18-5-2-1-3-6-18)33-24(19)14-21(22)26-25-27(30-16-31-28(25)35-34-26)32-20-11-17(12-20)15-36-9-4-10-36/h1-3,5-8,13-14,16-17,20H,4,9-12,15H2,(H2,30,31,32,34,35)
InChIKeyJUIRNDOYVRNVTK-UHFFFAOYSA-N
XLogP5.78
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.02
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 87785661
CID 87785661
CID 87785660
CID 87785660
3-[3-(azetidin-1-ylmethyl)cyclobutyl]-N-methyl-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 143701228
N'-(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 82027116
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-methylcyclohexane-1-carboxamide
CID 66676850
1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764843
[4-[5-(6-chloro-2-phenylquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanamine
CID 69305291
4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide
CID 66677029
3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175130551
5-phenyl-N-[3-(pyrazol-1-ylmethyl)cyclobutyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 139017552
2-phenylbenzo[g]quinoline
CID 45113076
N-(1-benzylpiperidin-4-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 985393

Frequently Asked Questions

What is the IUPAC name of N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 69327504) is N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Clc1cc2ccc(-c3ccccc3)nc2cc1-c1[nH]nc2ncnc(NC3CC(CN4CCC4)C3)c12.
What is the InChIKey of N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JUIRNDOYVRNVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7/c29-22-13-19-7-8-23(18-5-2-1-3-6-18)33-24(19)14-21(22)26-25-27(30-16-31-28(25)35-34-26)32-20-11-17(12-20)15-36-9-4-10-36/h1-3,5-8,13-14,16-17,20H,4,9-12,15H2,(H2,30,31,32,34,35).
What are the key properties of N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 496.02 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azetidin-1-ylmethyl)cyclobutyl]-3-(6-chloro-2-phenylquinolin-7-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 69327504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).