N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C39H48FN9 — CID 145035220

IUPACN-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C(CC1CCNCC1)Nc1cncc(C(=C)/C=c2/c(C(=C)Nc3nccc(-c4cc(F)cc(NCCN(C)C)c4)c3C)n[nH]/c2=C/C)c1
InChIInChI=1S/C39H48FN9/c1-8-37-36(17-25(2)31-21-34(24-42-23-31)45-26(3)18-29-9-12-41-13-10-29)38(48-47-37)28(5)46-39-27(4)35(11-14-44-39)30-19-32(40)22-33(20-30)43-15-16-49(6)7/h8,11,14,17,19-24,29,41,43,45,47H,2-3,5,9-10,12-13,15-16,18H2,1,4,6-7H3,(H,44,46)/b36-17+,37-8+
InChIKeyIAEKVZGXTFWFAH-AFCBUXFMSA-N
MW661.87 g/mol
LogP5.98
Rot. Bonds14

About N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145035220) has the molecular formula C39H48FN9 and a molecular weight of 661.87 g/mol. Its IUPAC name is N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID145035220
Molecular FormulaC39H48FN9
Molecular Weight661.87 g/mol
Exact Mass661.40
IUPAC NameN-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C(CC1CCNCC1)Nc1cncc(C(=C)/C=c2/c(C(=C)Nc3nccc(-c4cc(F)cc(NCCN(C)C)c4)c3C)n[nH]/c2=C/C)c1
InChIInChI=1S/C39H48FN9/c1-8-37-36(17-25(2)31-21-34(24-42-23-31)45-26(3)18-29-9-12-41-13-10-29)38(48-47-37)28(5)46-39-27(4)35(11-14-44-39)30-19-32(40)22-33(20-30)43-15-16-49(6)7/h8,11,14,17,19-24,29,41,43,45,47H,2-3,5,9-10,12-13,15-16,18H2,1,4,6-7H3,(H,44,46)/b36-17+,37-8+
InChIKeyIAEKVZGXTFWFAH-AFCBUXFMSA-N
XLogP5.98
TPSA105.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 55.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

N-[3-[2-[(4E,5E)-4-[2-[5-(cyclohexylmethyl)-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145033306
5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 126558979
N-(3-cyclohexylprop-1-en-2-yl)-5-[(3E)-3-[(5E)-3-(4-cyclopenta-1,4-dien-1-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5-ethylidene-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145246963
5-[(3E)-3-[(5E)-5-ethylidene-3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 145246264
2-[(4E,5E)-5-ethylidene-4-[2-[5-(piperidin-4-ylmethyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridine
CID 145247581
N-but-1-en-2-yl-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145247716
N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
CID 136947425
2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine
CID 145033517
N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
CID 145246830
N-[3-fluoro-5-[2-methyl-3-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenylamino]phenyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145249638
ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane
CID 145244878
N-[3-[2-[5-[5-(1-cyclopropylethenylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251122

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 145035220) is N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is C=C(CC1CCNCC1)Nc1cncc(C(=C)/C=c2/c(C(=C)Nc3nccc(-c4cc(F)cc(NCCN(C)C)c4)c3C)n[nH]/c2=C/C)c1.
What is the InChIKey of N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is IAEKVZGXTFWFAH-AFCBUXFMSA-N. The full InChI is InChI=1S/C39H48FN9/c1-8-37-36(17-25(2)31-21-34(24-42-23-31)45-26(3)18-29-9-12-41-13-10-29)38(48-47-37)28(5)46-39-27(4)35(11-14-44-39)30-19-32(40)22-33(20-30)43-15-16-49(6)7/h8,11,14,17,19-24,29,41,43,45,47H,2-3,5,9-10,12-13,15-16,18H2,1,4,6-7H3,(H,44,46)/b36-17+,37-8+.
What are the key properties of N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 661.87 g/mol, XLogP of 5.98, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145035220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).