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

C24H21ClN6O2 — CID 146634283

IUPAC2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N([C@@H](CO)c3cccc(Cl)c3)C4)n2)cn1
InChIInChI=1S/C24H21ClN6O2/c1-30-13-19(11-27-30)28-24-26-8-7-21(29-24)15-5-6-17-12-31(23(33)20(17)10-15)22(14-32)16-3-2-4-18(25)9-16/h2-11,13,22,32H,12,14H2,1H3,(H,26,28,29)/t22-/m0/s1
InChIKeyBPOZAQHOAURPCX-QFIPXVFZSA-N
MW460.93 g/mol
LogP3.96
Rot. Bonds6

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

2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634283) has the molecular formula C24H21ClN6O2 and a molecular weight of 460.93 g/mol. Its IUPAC name is 2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634283
Molecular FormulaC24H21ClN6O2
Molecular Weight460.93 g/mol
Exact Mass460.14
IUPAC Name2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N([C@@H](CO)c3cccc(Cl)c3)C4)n2)cn1
InChIInChI=1S/C24H21ClN6O2/c1-30-13-19(11-27-30)28-24-26-8-7-21(29-24)15-5-6-17-12-31(23(33)20(17)10-15)22(14-32)16-3-2-4-18(25)9-16/h2-11,13,22,32H,12,14H2,1H3,(H,26,28,29)/t22-/m0/s1
InChIKeyBPOZAQHOAURPCX-QFIPXVFZSA-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-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634283) is 2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one is Cn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N([C@@H](CO)c3cccc(Cl)c3)C4)n2)cn1.
What is the InChIKey of 2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is BPOZAQHOAURPCX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21ClN6O2/c1-30-13-19(11-27-30)28-24-26-8-7-21(29-24)15-5-6-17-12-31(23(33)20(17)10-15)22(14-32)16-3-2-4-18(25)9-16/h2-11,13,22,32H,12,14H2,1H3,(H,26,28,29)/t22-/m0/s1.
What are the key properties of 2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-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-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).