acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline

C72H91F2N11 — CID 145037067

IUPACacetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline
SMILESC#C.C=C/C(=C\C(=C/C)c1cc(F)c(N)c(Cc2nc3nccc(N4CCCCC4)c3[nH]2)c1)CN1CCCC1.C=C/C=C(C(\C)=C(/C)NC(=C)C(C)(C)c1cc(-c2cncc(NC(=C)c3ccccc3)c2)cc(F)c1NC)/N1CCCCC1.CC
InChIInChI=1S/C38H46FN5.C30H37FN6.C2H6.C2H2/c1-9-16-36(44-19-14-11-15-20-44)26(2)27(3)42-29(5)38(6,7)34-22-31(23-35(39)37(34)40-8)32-21-33(25-41-24-32)43-28(4)30-17-12-10-13-18-30;1-3-21(20-36-12-8-9-13-36)16-22(4-2)23-17-24(28(32)25(31)18-23)19-27-34-29-26(10-11-33-30(29)35-27)37-14-6-5-7-15-37;2*1-2/h9-10,12-13,16-18,21-25,40,42-43H,1,4-5,11,14-15,19-20H2,2-3,6-8H3;3-4,10-11,16-18H,1,5-9,12-15,19-20,32H2,2H3,(H,33,34,35);1-2H3;1-2H/b27-26+,36-16+;21-16+,22-4+;;
InChIKeyRSYABHJYLAMIOV-ZFITXNSASA-N
MW1148.59 g/mol
LogP16.39
Rot. Bonds20

About acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline

acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline (PubChem CID 145037067) has the molecular formula C72H91F2N11 and a molecular weight of 1148.59 g/mol. Its IUPAC name is acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline.

Molecular Properties

Compound Nameacetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline
PubChem CID145037067
Molecular FormulaC72H91F2N11
Molecular Weight1148.59 g/mol
Exact Mass1147.74
IUPAC Nameacetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline
SMILESC#C.C=C/C(=C\C(=C/C)c1cc(F)c(N)c(Cc2nc3nccc(N4CCCCC4)c3[nH]2)c1)CN1CCCC1.C=C/C=C(C(\C)=C(/C)NC(=C)C(C)(C)c1cc(-c2cncc(NC(=C)c3ccccc3)c2)cc(F)c1NC)/N1CCCCC1.CC
InChIInChI=1S/C38H46FN5.C30H37FN6.C2H6.C2H2/c1-9-16-36(44-19-14-11-15-20-44)26(2)27(3)42-29(5)38(6,7)34-22-31(23-35(39)37(34)40-8)32-21-33(25-41-24-32)43-28(4)30-17-12-10-13-18-30;1-3-21(20-36-12-8-9-13-36)16-22(4-2)23-17-24(28(32)25(31)18-23)19-27-34-29-26(10-11-33-30(29)35-27)37-14-6-5-7-15-37;2*1-2/h9-10,12-13,16-18,21-25,40,42-43H,1,4-5,11,14-15,19-20H2,2-3,6-8H3;3-4,10-11,16-18H,1,5-9,12-15,19-20,32H2,2H3,(H,33,34,35);1-2H3;1-2H/b27-26+,36-16+;21-16+,22-4+;;
InChIKeyRSYABHJYLAMIOV-ZFITXNSASA-N
XLogP16.39
TPSA126.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.59
LogP ≤ 516.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline with MolForge

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Related Compounds

5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145036385
acetylene;N-(3,3-dimethylbut-1-en-2-yl)-5-[3-fluoro-4-(methylamino)-5-[(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine
CID 145036842
2-[5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazol-3-yl]-7-pyridin-4-yl-1H-imidazo[4,5-b]pyridine
CID 145036151
2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036576
ethane;5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine;4-(4-fluorophenyl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 145034639
N-[5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137134001
acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 145033614
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
N-(1-cyclohexylethenyl)-5-[4-(methylamino)-3-[(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]phenyl]pyridin-3-amine
CID 145036103
acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
CID 145036586
acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine
CID 145037882
acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
CID 145035834

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline?
The IUPAC name of acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline (CID 145037067) is acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline.
What is the SMILES notation for acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline?
The canonical SMILES for acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline is C#C.C=C/C(=C\C(=C/C)c1cc(F)c(N)c(Cc2nc3nccc(N4CCCCC4)c3[nH]2)c1)CN1CCCC1.C=C/C=C(C(\C)=C(/C)NC(=C)C(C)(C)c1cc(-c2cncc(NC(=C)c3ccccc3)c2)cc(F)c1NC)/N1CCCCC1.CC.
What is the InChIKey of acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline?
The InChIKey is RSYABHJYLAMIOV-ZFITXNSASA-N. The full InChI is InChI=1S/C38H46FN5.C30H37FN6.C2H6.C2H2/c1-9-16-36(44-19-14-11-15-20-44)26(2)27(3)42-29(5)38(6,7)34-22-31(23-35(39)37(34)40-8)32-21-33(25-41-24-32)43-28(4)30-17-12-10-13-18-30;1-3-21(20-36-12-8-9-13-36)16-22(4-2)23-17-24(28(32)25(31)18-23)19-27-34-29-26(10-11-33-30(29)35-27)37-14-6-5-7-15-37;2*1-2/h9-10,12-13,16-18,21-25,40,42-43H,1,4-5,11,14-15,19-20H2,2-3,6-8H3;3-4,10-11,16-18H,1,5-9,12-15,19-20,32H2,2H3,(H,33,34,35);1-2H3;1-2H/b27-26+,36-16+;21-16+,22-4+;;.
What are the key properties of acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline?
acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline has a molecular weight of 1148.59 g/mol, XLogP of 16.39, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline is sourced from PubChem (CID 145037067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).