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

C35H28N8O — CID 170673292

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-isoquinolin-7-yl-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc5ccncc5c4)C3=O)cccc12
InChIInChI=1S/C35H28N8O/c1-20-16-38-35(39-31-14-21(2)42(3)41-31)40-32(20)28-18-37-33-26(28)7-5-9-30(33)43-19-29-25(6-4-8-27(29)34(43)44)23-11-10-22-12-13-36-17-24(22)15-23/h4-18,37H,19H2,1-3H3,(H,38,39,40,41)
InChIKeyNOAUDQUGJNQAQJ-UHFFFAOYSA-N
MW576.66 g/mol
LogP7.09
Rot. Bonds5

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-isoquinolin-7-yl-3H-isoindol-1-one (PubChem CID 170673292) has the molecular formula C35H28N8O and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-isoquinolin-7-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-isoquinolin-7-yl-3H-isoindol-1-one
PubChem CID170673292
Molecular FormulaC35H28N8O
Molecular Weight576.66 g/mol
Exact Mass576.24
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-isoquinolin-7-yl-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc5ccncc5c4)C3=O)cccc12
InChIInChI=1S/C35H28N8O/c1-20-16-38-35(39-31-14-21(2)42(3)41-31)40-32(20)28-18-37-33-26(28)7-5-9-30(33)43-19-29-25(6-4-8-27(29)34(43)44)23-11-10-22-12-13-36-17-24(22)15-23/h4-18,37H,19H2,1-3H3,(H,38,39,40,41)
InChIKeyNOAUDQUGJNQAQJ-UHFFFAOYSA-N
XLogP7.09
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 57.09
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-isoquinolin-7-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-isoquinolin-7-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-isoquinolin-7-yl-3H-isoindol-1-one (CID 170673292) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-isoquinolin-7-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-isoquinolin-7-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-isoquinolin-7-yl-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc5ccncc5c4)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-isoquinolin-7-yl-3H-isoindol-1-one?
The InChIKey is NOAUDQUGJNQAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N8O/c1-20-16-38-35(39-31-14-21(2)42(3)41-31)40-32(20)28-18-37-33-26(28)7-5-9-30(33)43-19-29-25(6-4-8-27(29)34(43)44)23-11-10-22-12-13-36-17-24(22)15-23/h4-18,37H,19H2,1-3H3,(H,38,39,40,41).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-isoquinolin-7-yl-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-isoquinolin-7-yl-3H-isoindol-1-one has a molecular weight of 576.66 g/mol, XLogP of 7.09, 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-isoquinolin-7-yl-3H-isoindol-1-one is sourced from PubChem (CID 170673292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).