N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C38H46FN7 — CID 145308579

IUPACN-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C/C(=C\C(=C/C)c1ccc(NC)c(C(=C)c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cncc3[nH]2)c1)NC(=C)CC(C)C
InChIInChI=1S/C38H46FN7/c1-10-27(18-31(11-2)43-25(5)16-24(3)4)28-12-13-35(40-7)33(20-28)26(6)38-44-36-23-41-22-34(37(36)45-38)29-17-30(39)21-32(19-29)42-14-15-46(8)9/h10-13,17-24,40,42-43H,2,5-6,14-16H2,1,3-4,7-9H3,(H,44,45)/b27-10+,31-18+
InChIKeyXBWTZJKKYCDYSH-KZGHPEEHSA-N
MW619.83 g/mol
LogP8.46
Rot. Bonds15

About N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145308579) has the molecular formula C38H46FN7 and a molecular weight of 619.83 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID145308579
Molecular FormulaC38H46FN7
Molecular Weight619.83 g/mol
Exact Mass619.38
IUPAC NameN-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C/C(=C\C(=C/C)c1ccc(NC)c(C(=C)c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cncc3[nH]2)c1)NC(=C)CC(C)C
InChIInChI=1S/C38H46FN7/c1-10-27(18-31(11-2)43-25(5)16-24(3)4)28-12-13-35(40-7)33(20-28)26(6)38-44-36-23-41-22-34(37(36)45-38)29-17-30(39)21-32(19-29)42-14-15-46(8)9/h10-13,17-24,40,42-43H,2,5-6,14-16H2,1,3-4,7-9H3,(H,44,45)/b27-10+,31-18+
InChIKeyXBWTZJKKYCDYSH-KZGHPEEHSA-N
XLogP8.46
TPSA80.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

N-[3-[2-[1-(2-aminophenyl)ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145308425
N-[3-[2-[5-[(2E,4E)-5-[(dimethylamino)methyl]hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137300319
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
4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-[1-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]aniline
CID 145308313
(3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145308333
5-[4-amino-3-[1-[7-[3-(azetidin-1-ylmethyl)-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]phenyl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
CID 145308573
2-[1-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline
CID 145308584
(3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145037833
N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145254363
(3E,5E)-5-[3-[7-(3-fluoro-5-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145035518
(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
N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251256

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 145308579) is N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C(=C\C(=C/C)c1ccc(NC)c(C(=C)c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cncc3[nH]2)c1)NC(=C)CC(C)C.
What is the InChIKey of N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is XBWTZJKKYCDYSH-KZGHPEEHSA-N. The full InChI is InChI=1S/C38H46FN7/c1-10-27(18-31(11-2)43-25(5)16-24(3)4)28-12-13-35(40-7)33(20-28)26(6)38-44-36-23-41-22-34(37(36)45-38)29-17-30(39)21-32(19-29)42-14-15-46(8)9/h10-13,17-24,40,42-43H,2,5-6,14-16H2,1,3-4,7-9H3,(H,44,45)/b27-10+,31-18+.
What are the key properties of N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 619.83 g/mol, XLogP of 8.46, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[2-[1-[2-(methylamino)-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]ethenyl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145308579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).