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

C23H19ClN6O — CID 146634738

IUPAC2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(Cc2cccc(Cl)c2)C3)n1
InChIInChI=1S/C23H19ClN6O/c1-29-21(8-10-26-29)28-23-25-9-7-20(27-23)16-5-6-17-14-30(22(31)19(17)12-16)13-15-3-2-4-18(24)11-15/h2-12H,13-14H2,1H3,(H,25,27,28)
InChIKeyACXDOBWOZOFUFD-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.43
Rot. Bonds5

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

2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634738) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634738
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(Cc2cccc(Cl)c2)C3)n1
InChIInChI=1S/C23H19ClN6O/c1-29-21(8-10-26-29)28-23-25-9-7-20(27-23)16-5-6-17-14-30(22(31)19(17)12-16)13-15-3-2-4-18(24)11-15/h2-12H,13-14H2,1H3,(H,25,27,28)
InChIKeyACXDOBWOZOFUFD-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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Related Compounds

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N-(3-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624791
WO2022086828, Example 160
CID 163265712
3-(3-chlorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
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5-[2-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 154700581
2-[(3-Chlorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
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CID 10366402
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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634738) is 2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one is Cn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(Cc2cccc(Cl)c2)C3)n1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is ACXDOBWOZOFUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-29-21(8-10-26-29)28-23-25-9-7-20(27-23)16-5-6-17-14-30(22(31)19(17)12-16)13-15-3-2-4-18(24)11-15/h2-12H,13-14H2,1H3,(H,25,27,28).
What are the key properties of 2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one?
2-[(3-chlorophenyl)methyl]-6-[2-[(2-methylpyrazol-3-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-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).