(E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide

C32H32N8O2 — CID 170672794

IUPAC(E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(/C=C/C(=O)NC(C)C)cccc4C3=O)cccc12
InChIInChI=1S/C32H32N8O2/c1-18(2)35-28(41)13-12-21-8-6-10-23-25(21)17-40(31(23)42)26-11-7-9-22-24(16-33-30(22)26)29-19(3)15-34-32(37-29)36-27-14-20(4)39(5)38-27/h6-16,18,33H,17H2,1-5H3,(H,35,41)(H,34,36,37,38)/b13-12+
InChIKeyATCVBIULGHAAJV-OUKQBFOZSA-N
MW560.66 g/mol
LogP5.42
Rot. Bonds7

About (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide

(E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide (PubChem CID 170672794) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide
PubChem CID170672794
Molecular FormulaC32H32N8O2
Molecular Weight560.66 g/mol
Exact Mass560.26
IUPAC Name(E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(/C=C/C(=O)NC(C)C)cccc4C3=O)cccc12
InChIInChI=1S/C32H32N8O2/c1-18(2)35-28(41)13-12-21-8-6-10-23-25(21)17-40(31(23)42)26-11-7-9-22-24(16-33-30(22)26)29-19(3)15-34-32(37-29)36-27-14-20(4)39(5)38-27/h6-16,18,33H,17H2,1-5H3,(H,35,41)(H,34,36,37,38)/b13-12+
InChIKeyATCVBIULGHAAJV-OUKQBFOZSA-N
XLogP5.42
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide (CID 170672794) is (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(/C=C/C(=O)NC(C)C)cccc4C3=O)cccc12.
What is the InChIKey of (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide?
The InChIKey is ATCVBIULGHAAJV-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H32N8O2/c1-18(2)35-28(41)13-12-21-8-6-10-23-25(21)17-40(31(23)42)26-11-7-9-22-24(16-33-30(22)26)29-19(3)15-34-32(37-29)36-27-14-20(4)39(5)38-27/h6-16,18,33H,17H2,1-5H3,(H,35,41)(H,34,36,37,38)/b13-12+.
What are the key properties of (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide?
(E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide has a molecular weight of 560.66 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-oxo-3H-isoindol-4-yl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 170672794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).