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

C32H28FN9O — CID 170673067

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one
SMILESCNc1cc(-c2ccc(F)c3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)ccn1
InChIInChI=1S/C32H28FN9O/c1-17-14-37-32(38-27-12-18(2)41(4)40-27)39-29(17)22-15-36-30-21(22)6-5-7-25(30)42-16-23-20(8-9-24(33)28(23)31(42)43)19-10-11-35-26(13-19)34-3/h5-15,36H,16H2,1-4H3,(H,34,35)(H,37,38,39,40)
InChIKeyPRHYJGIKAHSFIP-UHFFFAOYSA-N
MW573.64 g/mol
LogP6.12
Rot. Bonds6

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one (PubChem CID 170673067) has the molecular formula C32H28FN9O and a molecular weight of 573.64 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one
PubChem CID170673067
Molecular FormulaC32H28FN9O
Molecular Weight573.64 g/mol
Exact Mass573.24
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one
SMILESCNc1cc(-c2ccc(F)c3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)ccn1
InChIInChI=1S/C32H28FN9O/c1-17-14-37-32(38-27-12-18(2)41(4)40-27)39-29(17)22-15-36-30-21(22)6-5-7-25(30)42-16-23-20(8-9-24(33)28(23)31(42)43)19-10-11-35-26(13-19)34-3/h5-15,36H,16H2,1-4H3,(H,34,35)(H,37,38,39,40)
InChIKeyPRHYJGIKAHSFIP-UHFFFAOYSA-N
XLogP6.12
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one with MolForge

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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]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-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]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one (CID 170673067) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-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]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-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]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one is CNc1cc(-c2ccc(F)c3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)ccn1.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one?
The InChIKey is PRHYJGIKAHSFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN9O/c1-17-14-37-32(38-27-12-18(2)41(4)40-27)39-29(17)22-15-36-30-21(22)6-5-7-25(30)42-16-23-20(8-9-24(33)28(23)31(42)43)19-10-11-35-26(13-19)34-3/h5-15,36H,16H2,1-4H3,(H,34,35)(H,37,38,39,40).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one has a molecular weight of 573.64 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-7-fluoro-4-[2-(methylamino)-4-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 170673067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).