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

C32H28N8O — CID 170672758

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methyl-3-pyridinyl)-3H-isoindol-1-one
SMILESCc1cncc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)c1
InChIInChI=1S/C32H28N8O/c1-18-11-21(15-33-13-18)22-7-5-9-24-26(22)17-40(31(24)41)27-10-6-8-23-25(16-34-30(23)27)29-19(2)14-35-32(37-29)36-28-12-20(3)39(4)38-28/h5-16,34H,17H2,1-4H3,(H,35,36,37,38)
InChIKeyNDDBVOUXINJQQX-UHFFFAOYSA-N
MW540.63 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-(5-methyl-3-pyridinyl)-3H-isoindol-1-one

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methyl-3-pyridinyl)-3H-isoindol-1-one (PubChem CID 170672758) has the molecular formula C32H28N8O and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methyl-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-(5-methyl-3-pyridinyl)-3H-isoindol-1-one
PubChem CID170672758
Molecular FormulaC32H28N8O
Molecular Weight540.63 g/mol
Exact Mass540.24
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methyl-3-pyridinyl)-3H-isoindol-1-one
SMILESCc1cncc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)c1
InChIInChI=1S/C32H28N8O/c1-18-11-21(15-33-13-18)22-7-5-9-24-26(22)17-40(31(24)41)27-10-6-8-23-25(16-34-30(23)27)29-19(2)14-35-32(37-29)36-28-12-20(3)39(4)38-28/h5-16,34H,17H2,1-4H3,(H,35,36,37,38)
InChIKeyNDDBVOUXINJQQX-UHFFFAOYSA-N
XLogP6.25
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methyl-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-(5-methyl-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-(5-methyl-3-pyridinyl)-3H-isoindol-1-one (CID 170672758) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methyl-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-(5-methyl-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-(5-methyl-3-pyridinyl)-3H-isoindol-1-one is Cc1cncc(-c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)c1.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methyl-3-pyridinyl)-3H-isoindol-1-one?
The InChIKey is NDDBVOUXINJQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O/c1-18-11-21(15-33-13-18)22-7-5-9-24-26(22)17-40(31(24)41)27-10-6-8-23-25(16-34-30(23)27)29-19(2)14-35-32(37-29)36-28-12-20(3)39(4)38-28/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-(5-methyl-3-pyridinyl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(5-methyl-3-pyridinyl)-3H-isoindol-1-one has a molecular weight of 540.63 g/mol, XLogP of 6.25, 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]-4-(5-methyl-3-pyridinyl)-3H-isoindol-1-one is sourced from PubChem (CID 170672758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).