(2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane

C34H43FN8 — CID 145035256

IUPAC(2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane
SMILESC=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c2cnc(-c3cncc(CNCC4CCCC4)c3)c(F)c12)/n1cnc(C)c1.CC
InChIInChI=1S/C32H37FN8.C2H6/c1-6-9-28(41-18-20(2)37-19-41)21(3)22(4)38-23(5)31-29-27(39-40-31)17-36-32(30(29)33)26-12-25(15-35-16-26)14-34-13-24-10-7-8-11-24;1-2/h6,9,12,15-19,24,34,38H,1,5,7-8,10-11,13-14H2,2-4H3,(H,39,40);1-2H3/b22-21+,28-9+;
InChIKeyIKERSMWGGSMFNA-DMGWLQBRSA-N
MW582.77 g/mol
LogP7.55
Rot. Bonds11

About (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane

(2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane (PubChem CID 145035256) has the molecular formula C34H43FN8 and a molecular weight of 582.77 g/mol. Its IUPAC name is (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane.

Molecular Properties

Compound Name(2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane
PubChem CID145035256
Molecular FormulaC34H43FN8
Molecular Weight582.77 g/mol
Exact Mass582.36
IUPAC Name(2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane
SMILESC=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c2cnc(-c3cncc(CNCC4CCCC4)c3)c(F)c12)/n1cnc(C)c1.CC
InChIInChI=1S/C32H37FN8.C2H6/c1-6-9-28(41-18-20(2)37-19-41)21(3)22(4)38-23(5)31-29-27(39-40-31)17-36-32(30(29)33)26-12-25(15-35-16-26)14-34-13-24-10-7-8-11-24;1-2/h6,9,12,15-19,24,34,38H,1,5,7-8,10-11,13-14H2,2-4H3,(H,39,40);1-2H3/b22-21+,28-9+;
InChIKeyIKERSMWGGSMFNA-DMGWLQBRSA-N
XLogP7.55
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane with MolForge

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Related Compounds

5-[3-[1-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 145035177
4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline
CID 145036679
N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine
CID 145035490
1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137055812
1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137033053
1-cyclopentyl-N-[[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137280720
1-cyclopentyl-N-[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
CID 136936468
1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-methylimidazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137056510
1-cyclopentyl-N-[[5-[3-[4-(4-methylimidazol-1-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137041122
1-cyclopentyl-N-[[5-[4-fluoro-3-[7-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
CID 137135152
5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 145035290
N-[[5-[4-fluoro-3-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 136944010

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane?
The IUPAC name of (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane (CID 145035256) is (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane.
What is the SMILES notation for (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane?
The canonical SMILES for (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane is C=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c2cnc(-c3cncc(CNCC4CCCC4)c3)c(F)c12)/n1cnc(C)c1.CC.
What is the InChIKey of (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane?
The InChIKey is IKERSMWGGSMFNA-DMGWLQBRSA-N. The full InChI is InChI=1S/C32H37FN8.C2H6/c1-6-9-28(41-18-20(2)37-19-41)21(3)22(4)38-23(5)31-29-27(39-40-31)17-36-32(30(29)33)26-12-25(15-35-16-26)14-34-13-24-10-7-8-11-24;1-2/h6,9,12,15-19,24,34,38H,1,5,7-8,10-11,13-14H2,2-4H3,(H,39,40);1-2H3/b22-21+,28-9+;.
What are the key properties of (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane?
(2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane has a molecular weight of 582.77 g/mol, XLogP of 7.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[1-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-amine;ethane is sourced from PubChem (CID 145035256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).