3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C29H23ClN6 — CID 143832521

IUPAC3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C1c2ccccc2C=C(Cn2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)N1c1ccccc1C
InChIInChI=1S/C29H23ClN6/c1-18-7-3-6-10-25(18)36-19(2)24-9-5-4-8-21(24)15-23(36)16-35-29-26(28(31)32-17-33-29)27(34-35)20-11-13-22(30)14-12-20/h3-15,17H,2,16H2,1H3,(H2,31,32,33)
InChIKeyCTBOOCNYVXVBOT-UHFFFAOYSA-N
MW491.00 g/mol
LogP6.57
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 143832521) has the molecular formula C29H23ClN6 and a molecular weight of 491.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID143832521
Molecular FormulaC29H23ClN6
Molecular Weight491.00 g/mol
Exact Mass490.17
IUPAC Name3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C1c2ccccc2C=C(Cn2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)N1c1ccccc1C
InChIInChI=1S/C29H23ClN6/c1-18-7-3-6-10-25(18)36-19(2)24-9-5-4-8-21(24)15-23(36)16-35-29-26(28(31)32-17-33-29)27(34-35)20-11-13-22(30)14-12-20/h3-15,17H,2,16H2,1H3,(H2,31,32,33)
InChIKeyCTBOOCNYVXVBOT-UHFFFAOYSA-N
XLogP6.57
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 143832521) is 3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is C=C1c2ccccc2C=C(Cn2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)N1c1ccccc1C.
What is the InChIKey of 3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CTBOOCNYVXVBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN6/c1-18-7-3-6-10-25(18)36-19(2)24-9-5-4-8-21(24)15-23(36)16-35-29-26(28(31)32-17-33-29)27(34-35)20-11-13-22(30)14-12-20/h3-15,17H,2,16H2,1H3,(H2,31,32,33).
What are the key properties of 3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 491.00 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[[1-methylidene-2-(2-methylphenyl)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 143832521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).