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

C33H27N9O — CID 171034517

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2H-indazol-4-yl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cccc5n[nH]cc45)C3=O)cccc12
InChIInChI=1S/C33H27N9O/c1-18-14-35-33(37-29-13-19(2)41(3)40-29)38-30(18)25-15-34-31-22(25)9-6-12-28(31)42-17-26-21(7-4-10-23(26)32(42)43)20-8-5-11-27-24(20)16-36-39-27/h4-16,34H,17H2,1-3H3,(H,36,39)(H,35,37,38,40)
InChIKeyMYKGMCZEIJLIRY-UHFFFAOYSA-N
MW565.64 g/mol
LogP6.42
Rot. Bonds5

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2H-indazol-4-yl)-3H-isoindol-1-one (PubChem CID 171034517) has the molecular formula C33H27N9O and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2H-indazol-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-(2H-indazol-4-yl)-3H-isoindol-1-one
PubChem CID171034517
Molecular FormulaC33H27N9O
Molecular Weight565.64 g/mol
Exact Mass565.23
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2H-indazol-4-yl)-3H-isoindol-1-one
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cccc5n[nH]cc45)C3=O)cccc12
InChIInChI=1S/C33H27N9O/c1-18-14-35-33(37-29-13-19(2)41(3)40-29)38-30(18)25-15-34-31-22(25)9-6-12-28(31)42-17-26-21(7-4-10-23(26)32(42)43)20-8-5-11-27-24(20)16-36-39-27/h4-16,34H,17H2,1-3H3,(H,36,39)(H,35,37,38,40)
InChIKeyMYKGMCZEIJLIRY-UHFFFAOYSA-N
XLogP6.42
TPSA120.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(2H-indazol-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-(2H-indazol-4-yl)-3H-isoindol-1-one (CID 171034517) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2H-indazol-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-(2H-indazol-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-(2H-indazol-4-yl)-3H-isoindol-1-one is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(cccc4-c4cccc5n[nH]cc45)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-(2H-indazol-4-yl)-3H-isoindol-1-one?
The InChIKey is MYKGMCZEIJLIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N9O/c1-18-14-35-33(37-29-13-19(2)41(3)40-29)38-30(18)25-15-34-31-22(25)9-6-12-28(31)42-17-26-21(7-4-10-23(26)32(42)43)20-8-5-11-27-24(20)16-36-39-27/h4-16,34H,17H2,1-3H3,(H,36,39)(H,35,37,38,40).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2H-indazol-4-yl)-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-4-(2H-indazol-4-yl)-3H-isoindol-1-one has a molecular weight of 565.64 g/mol, XLogP of 6.42, 5 rotatable bonds, 3 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-(2H-indazol-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 171034517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).