1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile

C24H20ClN7OS — CID 130204123

IUPAC1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3S(=O)Cc2ccccc2Cl)n1
InChIInChI=1S/C24H20ClN7OS/c1-31-22(7-10-28-31)30-24-27-9-6-21(29-24)18-12-16-8-11-32(23(16)19(13-18)14-26)34(33)15-17-4-2-3-5-20(17)25/h2-7,9-10,12-13H,8,11,15H2,1H3,(H,27,29,30)
InChIKeyZAHQVHFHKQVNMS-UHFFFAOYSA-N
MW489.99 g/mol
LogP4.37
Rot. Bonds6

About 1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile

1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204123) has the molecular formula C24H20ClN7OS and a molecular weight of 489.99 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204123
Molecular FormulaC24H20ClN7OS
Molecular Weight489.99 g/mol
Exact Mass489.11
IUPAC Name1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3S(=O)Cc2ccccc2Cl)n1
InChIInChI=1S/C24H20ClN7OS/c1-31-22(7-10-28-31)30-24-27-9-6-21(29-24)18-12-16-8-11-32(23(16)19(13-18)14-26)34(33)15-17-4-2-3-5-20(17)25/h2-7,9-10,12-13H,8,11,15H2,1H3,(H,27,29,30)
InChIKeyZAHQVHFHKQVNMS-UHFFFAOYSA-N
XLogP4.37
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (CID 130204123) is 1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is Cn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3S(=O)Cc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is ZAHQVHFHKQVNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7OS/c1-31-22(7-10-28-31)30-24-27-9-6-21(29-24)18-12-16-8-11-32(23(16)19(13-18)14-26)34(33)15-17-4-2-3-5-20(17)25/h2-7,9-10,12-13H,8,11,15H2,1H3,(H,27,29,30).
What are the key properties of 1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 489.99 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfinyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).