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

C31H26N8O — CID 170672957

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-pyridin-4-yl-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4ccc(-c5ccncc5)cc4C3=O)cccc12
InChIInChI=1S/C31H26N8O/c1-18-15-34-31(35-27-13-19(2)38(3)37-27)36-28(18)25-16-33-29-23(25)5-4-6-26(29)39-17-22-8-7-21(14-24(22)30(39)40)20-9-11-32-12-10-20/h4-16,33H,17H2,1-3H3,(H,34,35,36,37)
InChIKeyHBYHJVUFFWLOPP-UHFFFAOYSA-N
MW526.60 g/mol
LogP5.94
Rot. Bonds5

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-pyridin-4-yl-3H-isoindol-1-one (PubChem CID 170672957) has the molecular formula C31H26N8O and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-pyridin-4-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]-6-pyridin-4-yl-3H-isoindol-1-one
PubChem CID170672957
Molecular FormulaC31H26N8O
Molecular Weight526.60 g/mol
Exact Mass526.22
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-pyridin-4-yl-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4ccc(-c5ccncc5)cc4C3=O)cccc12
InChIInChI=1S/C31H26N8O/c1-18-15-34-31(35-27-13-19(2)38(3)37-27)36-28(18)25-16-33-29-23(25)5-4-6-26(29)39-17-22-8-7-21(14-24(22)30(39)40)20-9-11-32-12-10-20/h4-16,33H,17H2,1-3H3,(H,34,35,36,37)
InChIKeyHBYHJVUFFWLOPP-UHFFFAOYSA-N
XLogP5.94
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 55.94
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]-6-pyridin-4-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]-6-pyridin-4-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]-6-pyridin-4-yl-3H-isoindol-1-one (CID 170672957) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-pyridin-4-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]-6-pyridin-4-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]-6-pyridin-4-yl-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4ccc(-c5ccncc5)cc4C3=O)cccc12.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-pyridin-4-yl-3H-isoindol-1-one?
The InChIKey is HBYHJVUFFWLOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O/c1-18-15-34-31(35-27-13-19(2)38(3)37-27)36-28(18)25-16-33-29-23(25)5-4-6-26(29)39-17-22-8-7-21(14-24(22)30(39)40)20-9-11-32-12-10-20/h4-16,33H,17H2,1-3H3,(H,34,35,36,37).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-pyridin-4-yl-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-6-pyridin-4-yl-3H-isoindol-1-one has a molecular weight of 526.60 g/mol, XLogP of 5.94, 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-pyridin-4-yl-3H-isoindol-1-one is sourced from PubChem (CID 170672957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).