2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-3H-isoindol-1-one

C27H25N7O2 — CID 170673286

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2
InChIInChI=1S/C27H25N7O2/c1-15-12-29-27(30-23-10-16(2)33(3)32-23)31-24(15)21-13-28-25-19(21)6-5-7-22(25)34-14-17-8-9-18(36-4)11-20(17)26(34)35/h5-13,28H,14H2,1-4H3,(H,29,30,31,32)
InChIKeyXAIXAQRVRJBGBV-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.89
Rot. Bonds5

About 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-3H-isoindol-1-one (PubChem CID 170673286) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-3H-isoindol-1-one
PubChem CID170673286
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2
InChIInChI=1S/C27H25N7O2/c1-15-12-29-27(30-23-10-16(2)33(3)32-23)31-24(15)21-13-28-25-19(21)6-5-7-22(25)34-14-17-8-9-18(36-4)11-20(17)26(34)35/h5-13,28H,14H2,1-4H3,(H,29,30,31,32)
InChIKeyXAIXAQRVRJBGBV-UHFFFAOYSA-N
XLogP4.89
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 102593934
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CID 163396321
CID 163396321
CID 163396372
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CID 44445600
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CID 57395101
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CID 16113124
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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]-6-methoxy-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]-6-methoxy-3H-isoindol-1-one (CID 170673286) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-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]-6-methoxy-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]-6-methoxy-3H-isoindol-1-one is COc1ccc2c(c1)C(=O)N(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-3H-isoindol-1-one?
The InChIKey is XAIXAQRVRJBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-15-12-29-27(30-23-10-16(2)33(3)32-23)31-24(15)21-13-28-25-19(21)6-5-7-22(25)34-14-17-8-9-18(36-4)11-20(17)26(34)35/h5-13,28H,14H2,1-4H3,(H,29,30,31,32).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-methoxy-3H-isoindol-1-one has a molecular weight of 479.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 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]-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 170673286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).