4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile

C32H25N9O — CID 170673032

IUPAC4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccnc(C#N)c4)C3=O)cccc12
InChIInChI=1S/C32H25N9O/c1-18-15-36-32(37-28-12-19(2)40(3)39-28)38-29(18)25-16-35-30-23(25)7-5-9-27(30)41-17-26-22(6-4-8-24(26)31(41)42)20-10-11-34-21(13-20)14-33/h4-13,15-16,35H,17H2,1-3H3,(H,36,37,38,39)
InChIKeyXBWFWIUAOKCOGX-UHFFFAOYSA-N
MW551.61 g/mol
LogP5.81
Rot. Bonds5

About 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile

4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile (PubChem CID 170673032) has the molecular formula C32H25N9O and a molecular weight of 551.61 g/mol. Its IUPAC name is 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile
PubChem CID170673032
Molecular FormulaC32H25N9O
Molecular Weight551.61 g/mol
Exact Mass551.22
IUPAC Name4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccnc(C#N)c4)C3=O)cccc12
InChIInChI=1S/C32H25N9O/c1-18-15-36-32(37-28-12-19(2)40(3)39-28)38-29(18)25-16-35-30-23(25)7-5-9-27(30)41-17-26-22(6-4-8-24(26)31(41)42)20-10-11-34-21(13-20)14-33/h4-13,15-16,35H,17H2,1-3H3,(H,36,37,38,39)
InChIKeyXBWFWIUAOKCOGX-UHFFFAOYSA-N
XLogP5.81
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile (CID 170673032) is 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccnc(C#N)c4)C3=O)cccc12.
What is the InChIKey of 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile?
The InChIKey is XBWFWIUAOKCOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N9O/c1-18-15-36-32(37-28-12-19(2)40(3)39-28)38-29(18)25-16-35-30-23(25)7-5-9-27(30)41-17-26-22(6-4-8-24(26)31(41)42)20-10-11-34-21(13-20)14-33/h4-13,15-16,35H,17H2,1-3H3,(H,36,37,38,39).
What are the key properties of 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile?
4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile has a molecular weight of 551.61 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 170673032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).