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

C32H29N9O — CID 170672874

IUPAC2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(methylamino)-4-pyridin-4-yl-3H-isoindol-1-one
SMILESCNc1ccc(-c2ccncc2)c2c1C(=O)N(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2
InChIInChI=1S/C32H29N9O/c1-18-15-36-32(37-27-14-19(2)40(4)39-27)38-29(18)23-16-35-30-22(23)6-5-7-26(30)41-17-24-21(20-10-12-34-13-11-20)8-9-25(33-3)28(24)31(41)42/h5-16,33,35H,17H2,1-4H3,(H,36,37,38,39)
InChIKeyBJRQEHAXLMFZMG-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.98
Rot. Bonds6

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

2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(methylamino)-4-pyridin-4-yl-3H-isoindol-1-one (PubChem CID 170672874) has the molecular formula C32H29N9O and a molecular weight of 555.65 g/mol. Its IUPAC name is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(methylamino)-4-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]-7-(methylamino)-4-pyridin-4-yl-3H-isoindol-1-one
PubChem CID170672874
Molecular FormulaC32H29N9O
Molecular Weight555.65 g/mol
Exact Mass555.25
IUPAC Name2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(methylamino)-4-pyridin-4-yl-3H-isoindol-1-one
SMILESCNc1ccc(-c2ccncc2)c2c1C(=O)N(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2
InChIInChI=1S/C32H29N9O/c1-18-15-36-32(37-27-14-19(2)40(4)39-27)38-29(18)23-16-35-30-22(23)6-5-7-26(30)41-17-24-21(20-10-12-34-13-11-20)8-9-25(33-3)28(24)31(41)42/h5-16,33,35H,17H2,1-4H3,(H,36,37,38,39)
InChIKeyBJRQEHAXLMFZMG-UHFFFAOYSA-N
XLogP5.98
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(methylamino)-4-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]-7-(methylamino)-4-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]-7-(methylamino)-4-pyridin-4-yl-3H-isoindol-1-one (CID 170672874) is 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(methylamino)-4-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]-7-(methylamino)-4-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]-7-(methylamino)-4-pyridin-4-yl-3H-isoindol-1-one is CNc1ccc(-c2ccncc2)c2c1C(=O)N(c1cccc3c(-c4nc(Nc5cc(C)n(C)n5)ncc4C)c[nH]c13)C2.
What is the InChIKey of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(methylamino)-4-pyridin-4-yl-3H-isoindol-1-one?
The InChIKey is BJRQEHAXLMFZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N9O/c1-18-15-36-32(37-27-14-19(2)40(4)39-27)38-29(18)23-16-35-30-22(23)6-5-7-26(30)41-17-24-21(20-10-12-34-13-11-20)8-9-25(33-3)28(24)31(41)42/h5-16,33,35H,17H2,1-4H3,(H,36,37,38,39).
What are the key properties of 2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(methylamino)-4-pyridin-4-yl-3H-isoindol-1-one?
2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-(methylamino)-4-pyridin-4-yl-3H-isoindol-1-one has a molecular weight of 555.65 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 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]-7-(methylamino)-4-pyridin-4-yl-3H-isoindol-1-one is sourced from PubChem (CID 170672874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).