2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one

C32H27N7O2 — CID 170672922

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccccc4O)C3=O)cccc12
InChIInChI=1S/C32H27N7O2/c1-18-15-34-32(35-28-14-19(2)38(3)37-28)36-29(18)24-16-33-30-22(24)10-7-12-26(30)39-17-25-20(9-6-11-23(25)31(39)41)21-8-4-5-13-27(21)40/h4-16,33,40H,17H2,1-3H3,(H,34,35,36,37)
InChIKeyYUDZBODUQKFRBS-UHFFFAOYSA-N
MW541.62 g/mol
LogP6.25
Rot. Bonds5

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one (PubChem CID 170672922) has the molecular formula C32H27N7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one
PubChem CID170672922
Molecular FormulaC32H27N7O2
Molecular Weight541.62 g/mol
Exact Mass541.22
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccccc4O)C3=O)cccc12
InChIInChI=1S/C32H27N7O2/c1-18-15-34-32(35-28-14-19(2)38(3)37-28)36-29(18)24-16-33-30-22(24)10-7-12-26(30)39-17-25-20(9-6-11-23(25)31(39)41)21-8-4-5-13-27(21)40/h4-16,33,40H,17H2,1-3H3,(H,34,35,36,37)
InChIKeyYUDZBODUQKFRBS-UHFFFAOYSA-N
XLogP6.25
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one (CID 170672922) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccccc4O)C3=O)cccc12.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one?
The InChIKey is YUDZBODUQKFRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O2/c1-18-15-34-32(35-28-14-19(2)38(3)37-28)36-29(18)24-16-33-30-22(24)10-7-12-26(30)39-17-25-20(9-6-11-23(25)31(39)41)21-8-4-5-13-27(21)40/h4-16,33,40H,17H2,1-3H3,(H,34,35,36,37).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one has a molecular weight of 541.62 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2-hydroxyphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 170672922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).