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

C30H26N8O — CID 170672834

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1H-pyrrol-2-yl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc[nH]4)C3=O)cccc12
InChIInChI=1S/C30H26N8O/c1-17-14-33-30(34-26-13-18(2)37(3)36-26)35-27(17)22-15-32-28-20(22)8-5-11-25(28)38-16-23-19(24-10-6-12-31-24)7-4-9-21(23)29(38)39/h4-15,31-32H,16H2,1-3H3,(H,33,34,35,36)
InChIKeyZPEANKDUVVWEDT-UHFFFAOYSA-N
MW514.59 g/mol
LogP5.87
Rot. Bonds5

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1H-pyrrol-2-yl)-3H-isoindol-1-one (PubChem CID 170672834) has the molecular formula C30H26N8O and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1H-pyrrol-2-yl)-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-(1H-pyrrol-2-yl)-3H-isoindol-1-one
PubChem CID170672834
Molecular FormulaC30H26N8O
Molecular Weight514.59 g/mol
Exact Mass514.22
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1H-pyrrol-2-yl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc[nH]4)C3=O)cccc12
InChIInChI=1S/C30H26N8O/c1-17-14-33-30(34-26-13-18(2)37(3)36-26)35-27(17)22-15-32-28-20(22)8-5-11-25(28)38-16-23-19(24-10-6-12-31-24)7-4-9-21(23)29(38)39/h4-15,31-32H,16H2,1-3H3,(H,33,34,35,36)
InChIKeyZPEANKDUVVWEDT-UHFFFAOYSA-N
XLogP5.87
TPSA107.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1H-pyrrol-2-yl)-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-(1H-pyrrol-2-yl)-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-(1H-pyrrol-2-yl)-3H-isoindol-1-one (CID 170672834) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1H-pyrrol-2-yl)-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-(1H-pyrrol-2-yl)-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-(1H-pyrrol-2-yl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc[nH]4)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-(1H-pyrrol-2-yl)-3H-isoindol-1-one?
The InChIKey is ZPEANKDUVVWEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O/c1-17-14-33-30(34-26-13-18(2)37(3)36-26)35-27(17)22-15-32-28-20(22)8-5-11-25(28)38-16-23-19(24-10-6-12-31-24)7-4-9-21(23)29(38)39/h4-15,31-32H,16H2,1-3H3,(H,33,34,35,36).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1H-pyrrol-2-yl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1H-pyrrol-2-yl)-3H-isoindol-1-one has a molecular weight of 514.59 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1H-pyrrol-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170672834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).