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

C31H29FN8O2 — CID 170672896

IUPAC(E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(/C=C/C(=O)N(C)C)ccc(F)c4C3=O)cccc12
InChIInChI=1S/C31H29FN8O2/c1-17-14-34-31(35-25-13-18(2)39(5)37-25)36-28(17)21-15-33-29-20(21)7-6-8-24(29)40-16-22-19(10-12-26(41)38(3)4)9-11-23(32)27(22)30(40)42/h6-15,33H,16H2,1-5H3,(H,34,35,36,37)/b12-10+
InChIKeyAJFKLUXSCSCYTA-ZRDIBKRKSA-N
MW564.63 g/mol
LogP5.12
Rot. Bonds6

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

(E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide (PubChem CID 170672896) has the molecular formula C31H29FN8O2 and a molecular weight of 564.63 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]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-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]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide
PubChem CID170672896
Molecular FormulaC31H29FN8O2
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Name(E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(/C=C/C(=O)N(C)C)ccc(F)c4C3=O)cccc12
InChIInChI=1S/C31H29FN8O2/c1-17-14-34-31(35-25-13-18(2)39(5)37-25)36-28(17)21-15-33-29-20(21)7-6-8-24(29)40-16-22-19(10-12-26(41)38(3)4)9-11-23(32)27(22)30(40)42/h6-15,33H,16H2,1-5H3,(H,34,35,36,37)/b12-10+
InChIKeyAJFKLUXSCSCYTA-ZRDIBKRKSA-N
XLogP5.12
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide with MolForge

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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]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-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]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide (CID 170672896) is (E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-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]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-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]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(N3Cc4c(/C=C/C(=O)N(C)C)ccc(F)c4C3=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]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is AJFKLUXSCSCYTA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C31H29FN8O2/c1-17-14-34-31(35-25-13-18(2)39(5)37-25)36-28(17)21-15-33-29-20(21)7-6-8-24(29)40-16-22-19(10-12-26(41)38(3)4)9-11-23(32)27(22)30(40)42/h6-15,33H,16H2,1-5H3,(H,34,35,36,37)/b12-10+.
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]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide?
(E)-3-[2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 564.63 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 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]-7-fluoro-1-oxo-3H-isoindol-4-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 170672896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).