4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid

C27H34N6O2 — CID 177190009

IUPAC4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid
SMILESC=C(CN1CCN(c2cccc(C)n2)C[C@@H]1C)N(Cc1cncn1C)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C27H34N6O2/c1-19-9-10-23(27(34)35)13-25(19)33(17-24-14-28-18-30(24)5)22(4)16-31-11-12-32(15-21(31)3)26-8-6-7-20(2)29-26/h6-10,13-14,18,21H,4,11-12,15-17H2,1-3,5H3,(H,34,35)/t21-/m0/s1
InChIKeyKPPVUQCEXNRDDY-NRFANRHFSA-N
MW474.61 g/mol
LogP3.86
Rot. Bonds8

About 4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid

4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid (PubChem CID 177190009) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid
PubChem CID177190009
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid
SMILESC=C(CN1CCN(c2cccc(C)n2)C[C@@H]1C)N(Cc1cncn1C)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C27H34N6O2/c1-19-9-10-23(27(34)35)13-25(19)33(17-24-14-28-18-30(24)5)22(4)16-31-11-12-32(15-21(31)3)26-8-6-7-20(2)29-26/h6-10,13-14,18,21H,4,11-12,15-17H2,1-3,5H3,(H,34,35)/t21-/m0/s1
InChIKeyKPPVUQCEXNRDDY-NRFANRHFSA-N
XLogP3.86
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid (CID 177190009) is 4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid is C=C(CN1CCN(c2cccc(C)n2)C[C@@H]1C)N(Cc1cncn1C)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid?
The InChIKey is KPPVUQCEXNRDDY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-19-9-10-23(27(34)35)13-25(19)33(17-24-14-28-18-30(24)5)22(4)16-31-11-12-32(15-21(31)3)26-8-6-7-20(2)29-26/h6-10,13-14,18,21H,4,11-12,15-17H2,1-3,5H3,(H,34,35)/t21-/m0/s1.
What are the key properties of 4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid?
4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid has a molecular weight of 474.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-methylimidazol-4-yl)methyl-[3-[(2S)-2-methyl-4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-1-en-2-yl]amino]benzoic acid is sourced from PubChem (CID 177190009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).