N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine

C32H33FN6 — CID 145037405

IUPACN-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine
SMILESC=C(/C=C(Cc1nc2c(-c3ccc(F)cc3)cncc2[nH]1)\C(=C/C)NC)c1cncc(NC(=C)C2CCC2)c1
InChIInChI=1S/C32H33FN6/c1-5-29(34-4)24(13-20(2)25-14-27(17-35-16-25)37-21(3)22-7-6-8-22)15-31-38-30-19-36-18-28(32(30)39-31)23-9-11-26(33)12-10-23/h5,9-14,16-19,22,34,37H,2-3,6-8,15H2,1,4H3,(H,38,39)/b24-13-,29-5+
InChIKeyZZMSTYCYHNKXOV-CQQQLZJLSA-N
MW520.66 g/mol
LogP7.19
Rot. Bonds10

About N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine

N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine (PubChem CID 145037405) has the molecular formula C32H33FN6 and a molecular weight of 520.66 g/mol. Its IUPAC name is N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine
PubChem CID145037405
Molecular FormulaC32H33FN6
Molecular Weight520.66 g/mol
Exact Mass520.28
IUPAC NameN-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine
SMILESC=C(/C=C(Cc1nc2c(-c3ccc(F)cc3)cncc2[nH]1)\C(=C/C)NC)c1cncc(NC(=C)C2CCC2)c1
InChIInChI=1S/C32H33FN6/c1-5-29(34-4)24(13-20(2)25-14-27(17-35-16-25)37-21(3)22-7-6-8-22)15-31-38-30-19-36-18-28(32(30)39-31)23-9-11-26(33)12-10-23/h5,9-14,16-19,22,34,37H,2-3,6-8,15H2,1,4H3,(H,38,39)/b24-13-,29-5+
InChIKeyZZMSTYCYHNKXOV-CQQQLZJLSA-N
XLogP7.19
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145033208
4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]aniline
CID 145308275
N-(1-cyclohexylethenyl)-5-[(2E,4E)-6-[[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]-5-(methylamino)hepta-2,4,6-trien-2-yl]pyridin-3-amine
CID 145253326
N-(1-cyclopentylethenyl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 145033177
N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145034112
(3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
CID 145308415
4-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-N-methyl-2-[[7-(5-prop-1-en-2-ylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]aniline
CID 145308286
N-(1-cyclohexylethenyl)-5-[(3E)-3-[(5E)-3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-ethylidene-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145037623
N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 145308121
N-[5-[3-[7-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 147502576
N-(1-cyclohexylethenyl)-5-[(E,4E)-4-[2-[3-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]propyl-methylamino]-5-[7-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylidenepyrazol-3-ylidene]but-2-en-2-yl]pyridin-3-amine;ethane
CID 145248875
N-(1-cyclopropylethenyl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(2-fluorophenyl)-1H-indol-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 137103204

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine?
The IUPAC name of N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine (CID 145037405) is N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine.
What is the SMILES notation for N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine?
The canonical SMILES for N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine is C=C(/C=C(Cc1nc2c(-c3ccc(F)cc3)cncc2[nH]1)\C(=C/C)NC)c1cncc(NC(=C)C2CCC2)c1.
What is the InChIKey of N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine?
The InChIKey is ZZMSTYCYHNKXOV-CQQQLZJLSA-N. The full InChI is InChI=1S/C32H33FN6/c1-5-29(34-4)24(13-20(2)25-14-27(17-35-16-25)37-21(3)22-7-6-8-22)15-31-38-30-19-36-18-28(32(30)39-31)23-9-11-26(33)12-10-23/h5,9-14,16-19,22,34,37H,2-3,6-8,15H2,1,4H3,(H,38,39)/b24-13-,29-5+.
What are the key properties of N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine?
N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine has a molecular weight of 520.66 g/mol, XLogP of 7.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylethenyl)-5-[(3Z,5E)-4-[[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-5-(methylamino)hepta-1,3,5-trien-2-yl]pyridin-3-amine is sourced from PubChem (CID 145037405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).