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

C34H29N9O — CID 170715351

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1-methylindazol-5-yl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc5c(cnn5C)c4)C3=O)cccc12
InChIInChI=1S/C34H29N9O/c1-19-15-36-34(38-30-13-20(2)41(3)40-30)39-31(19)26-17-35-32-24(26)8-6-10-29(32)43-18-27-23(7-5-9-25(27)33(43)44)21-11-12-28-22(14-21)16-37-42(28)4/h5-17,35H,18H2,1-4H3,(H,36,38,39,40)
InChIKeyKCIUTANWABQTES-UHFFFAOYSA-N
MW579.67 g/mol
LogP6.43
Rot. Bonds5

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1-methylindazol-5-yl)-3H-isoindol-1-one (PubChem CID 170715351) has the molecular formula C34H29N9O and a molecular weight of 579.67 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1-methylindazol-5-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-(1-methylindazol-5-yl)-3H-isoindol-1-one
PubChem CID170715351
Molecular FormulaC34H29N9O
Molecular Weight579.67 g/mol
Exact Mass579.25
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1-methylindazol-5-yl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc5c(cnn5C)c4)C3=O)cccc12
InChIInChI=1S/C34H29N9O/c1-19-15-36-34(38-30-13-20(2)41(3)40-30)39-31(19)26-17-35-32-24(26)8-6-10-29(32)43-18-27-23(7-5-9-25(27)33(43)44)21-11-12-28-22(14-21)16-37-42(28)4/h5-17,35H,18H2,1-4H3,(H,36,38,39,40)
InChIKeyKCIUTANWABQTES-UHFFFAOYSA-N
XLogP6.43
TPSA109.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 56.43
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-(1-methylindazol-5-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-(1-methylindazol-5-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-(1-methylindazol-5-yl)-3H-isoindol-1-one (CID 170715351) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1-methylindazol-5-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-(1-methylindazol-5-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-(1-methylindazol-5-yl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4ccc5c(cnn5C)c4)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-(1-methylindazol-5-yl)-3H-isoindol-1-one?
The InChIKey is KCIUTANWABQTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N9O/c1-19-15-36-34(38-30-13-20(2)41(3)40-30)39-31(19)26-17-35-32-24(26)8-6-10-29(32)43-18-27-23(7-5-9-25(27)33(43)44)21-11-12-28-22(14-21)16-37-42(28)4/h5-17,35H,18H2,1-4H3,(H,36,38,39,40).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1-methylindazol-5-yl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(1-methylindazol-5-yl)-3H-isoindol-1-one has a molecular weight of 579.67 g/mol, XLogP of 6.43, 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-(1-methylindazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170715351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).