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

C24H21ClN6O2 — CID 146634280

IUPAC2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCn1ccc(Nc2nccc(-c3ccc4c(c3)C(=O)N(C(CO)c3cccc(Cl)c3)C4)n2)n1
InChIInChI=1S/C24H21ClN6O2/c1-30-10-8-22(29-30)28-24-26-9-7-20(27-24)15-5-6-17-13-31(23(33)19(17)12-15)21(14-32)16-3-2-4-18(25)11-16/h2-12,21,32H,13-14H2,1H3,(H,26,27,28,29)
InChIKeyZGCSOBRQZZQKCE-UHFFFAOYSA-N
MW460.93 g/mol
LogP3.96
Rot. Bonds6

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

2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634280) has the molecular formula C24H21ClN6O2 and a molecular weight of 460.93 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634280
Molecular FormulaC24H21ClN6O2
Molecular Weight460.93 g/mol
Exact Mass460.14
IUPAC Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCn1ccc(Nc2nccc(-c3ccc4c(c3)C(=O)N(C(CO)c3cccc(Cl)c3)C4)n2)n1
InChIInChI=1S/C24H21ClN6O2/c1-30-10-8-22(29-30)28-24-26-9-7-20(27-24)15-5-6-17-13-31(23(33)19(17)12-15)21(14-32)16-3-2-4-18(25)11-16/h2-12,21,32H,13-14H2,1H3,(H,26,27,28,29)
InChIKeyZGCSOBRQZZQKCE-UHFFFAOYSA-N
XLogP3.96
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634280) is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one is Cn1ccc(Nc2nccc(-c3ccc4c(c3)C(=O)N(C(CO)c3cccc(Cl)c3)C4)n2)n1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is ZGCSOBRQZZQKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2/c1-30-10-8-22(29-30)28-24-26-9-7-20(27-24)15-5-6-17-13-31(23(33)19(17)12-15)21(14-32)16-3-2-4-18(25)11-16/h2-12,21,32H,13-14H2,1H3,(H,26,27,28,29).
What are the key properties of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 460.93 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).