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

C32H28N8O2 — CID 170672829

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one
SMILESCOc1ccc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)cn1
InChIInChI=1S/C32H28N8O2/c1-18-14-35-32(36-27-13-19(2)39(3)38-27)37-29(18)24-16-34-30-22(24)8-6-10-26(30)40-17-25-21(7-5-9-23(25)31(40)41)20-11-12-28(42-4)33-15-20/h5-16,34H,17H2,1-4H3,(H,35,36,37,38)
InChIKeyLDVFUVGJDOHWJI-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.95
Rot. Bonds6

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one (PubChem CID 170672829) has the molecular formula C32H28N8O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-methoxy-3-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]-4-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one
PubChem CID170672829
Molecular FormulaC32H28N8O2
Molecular Weight556.63 g/mol
Exact Mass556.23
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one
SMILESCOc1ccc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)cn1
InChIInChI=1S/C32H28N8O2/c1-18-14-35-32(36-27-13-19(2)39(3)38-27)37-29(18)24-16-34-30-22(24)8-6-10-26(30)40-17-25-21(7-5-9-23(25)31(40)41)20-11-12-28(42-4)33-15-20/h5-16,34H,17H2,1-4H3,(H,35,36,37,38)
InChIKeyLDVFUVGJDOHWJI-UHFFFAOYSA-N
XLogP5.95
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-methoxy-3-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]-4-(6-methoxy-3-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]-4-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one (CID 170672829) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-methoxy-3-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]-4-(6-methoxy-3-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]-4-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one is COc1ccc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)cn1.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one?
The InChIKey is LDVFUVGJDOHWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O2/c1-18-14-35-32(36-27-13-19(2)39(3)38-27)37-29(18)24-16-34-30-22(24)8-6-10-26(30)40-17-25-21(7-5-9-23(25)31(40)41)20-11-12-28(42-4)33-15-20/h5-16,34H,17H2,1-4H3,(H,35,36,37,38).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one has a molecular weight of 556.63 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 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]-4-(6-methoxy-3-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170672829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).