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

C30H30N8O2 — CID 170673283

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-morpholin-4-yl-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4N4CCOCC4)C3=O)cccc12
InChIInChI=1S/C30H30N8O2/c1-18-15-32-30(33-26-14-19(2)36(3)35-26)34-27(18)22-16-31-28-20(22)6-4-9-25(28)38-17-23-21(29(38)39)7-5-8-24(23)37-10-12-40-13-11-37/h4-9,14-16,31H,10-13,17H2,1-3H3,(H,32,33,34,35)
InChIKeyOQHNXZJXBDSCJA-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.72
Rot. Bonds5

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-morpholin-4-yl-3H-isoindol-1-one (PubChem CID 170673283) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-morpholin-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]-4-morpholin-4-yl-3H-isoindol-1-one
PubChem CID170673283
Molecular FormulaC30H30N8O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-morpholin-4-yl-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4N4CCOCC4)C3=O)cccc12
InChIInChI=1S/C30H30N8O2/c1-18-15-32-30(33-26-14-19(2)36(3)35-26)34-27(18)22-16-31-28-20(22)6-4-9-25(28)38-17-23-21(29(38)39)7-5-8-24(23)37-10-12-40-13-11-37/h4-9,14-16,31H,10-13,17H2,1-3H3,(H,32,33,34,35)
InChIKeyOQHNXZJXBDSCJA-UHFFFAOYSA-N
XLogP4.72
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.72
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-morpholin-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]-4-morpholin-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]-4-morpholin-4-yl-3H-isoindol-1-one (CID 170673283) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-morpholin-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]-4-morpholin-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]-4-morpholin-4-yl-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4N4CCOCC4)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-morpholin-4-yl-3H-isoindol-1-one?
The InChIKey is OQHNXZJXBDSCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-18-15-32-30(33-26-14-19(2)36(3)35-26)34-27(18)22-16-31-28-20(22)6-4-9-25(28)38-17-23-21(29(38)39)7-5-8-24(23)37-10-12-40-13-11-37/h4-9,14-16,31H,10-13,17H2,1-3H3,(H,32,33,34,35).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-morpholin-4-yl-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-morpholin-4-yl-3H-isoindol-1-one has a molecular weight of 534.62 g/mol, XLogP of 4.72, 5 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-morpholin-4-yl-3H-isoindol-1-one is sourced from PubChem (CID 170673283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).