2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one

C23H19ClN6O — CID 146634736

IUPAC2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N(Cc3cccc(Cl)c3)C4)n2)cn1
InChIInChI=1S/C23H19ClN6O/c1-29-14-19(11-26-29)27-23-25-8-7-21(28-23)16-5-6-17-13-30(22(31)20(17)10-16)12-15-3-2-4-18(24)9-15/h2-11,14H,12-13H2,1H3,(H,25,27,28)
InChIKeyILSJLXUKMFFJNT-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.43
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one

2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634736) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634736
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N(Cc3cccc(Cl)c3)C4)n2)cn1
InChIInChI=1S/C23H19ClN6O/c1-29-14-19(11-26-29)27-23-25-8-7-21(28-23)16-5-6-17-13-30(22(31)20(17)10-16)12-15-3-2-4-18(24)9-15/h2-11,14H,12-13H2,1H3,(H,25,27,28)
InChIKeyILSJLXUKMFFJNT-UHFFFAOYSA-N
XLogP4.43
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634736) is 2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one is Cn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N(Cc3cccc(Cl)c3)C4)n2)cn1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is ILSJLXUKMFFJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-29-14-19(11-26-29)27-23-25-8-7-21(28-23)16-5-6-17-13-30(22(31)20(17)10-16)12-15-3-2-4-18(24)9-15/h2-11,14H,12-13H2,1H3,(H,25,27,28).
What are the key properties of 2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 430.90 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).