N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane

C27H35N5S — CID 145392832

IUPACN',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane
SMILESC=C(C)SC(=C)c1ccc2cnc(NC(=C)c3ccnc(NCCN(C)C)c3)cc2c1.CC
InChIInChI=1S/C25H29N5S.C2H6/c1-17(2)31-19(4)21-7-8-22-16-28-25(15-23(22)13-21)29-18(3)20-9-10-26-24(14-20)27-11-12-30(5)6;1-2/h7-10,13-16H,1,3-4,11-12H2,2,5-6H3,(H,26,27)(H,28,29);1-2H3
InChIKeyRYRDQEIYSPBDRF-UHFFFAOYSA-N
MW461.68 g/mol
LogP6.95
Rot. Bonds10

About N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane

N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane (PubChem CID 145392832) has the molecular formula C27H35N5S and a molecular weight of 461.68 g/mol. Its IUPAC name is N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane.

Molecular Properties

Compound NameN',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane
PubChem CID145392832
Molecular FormulaC27H35N5S
Molecular Weight461.68 g/mol
Exact Mass461.26
IUPAC NameN',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane
SMILESC=C(C)SC(=C)c1ccc2cnc(NC(=C)c3ccnc(NCCN(C)C)c3)cc2c1.CC
InChIInChI=1S/C25H29N5S.C2H6/c1-17(2)31-19(4)21-7-8-22-16-28-25(15-23(22)13-21)29-18(3)20-9-10-26-24(14-20)27-11-12-30(5)6;1-2/h7-10,13-16H,1,3-4,11-12H2,2,5-6H3,(H,26,27)(H,28,29);1-2H3
InChIKeyRYRDQEIYSPBDRF-UHFFFAOYSA-N
XLogP6.95
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane with MolForge

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Related Compounds

ethane;N-[1-(2-piperidin-4-yl-3H-pyrrol-5-yl)ethenyl]-6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-amine
CID 142575245
1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 145392125
6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
CID 166786865
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-[2-[iodo(methyl)amino]ethylamino]pyridine-4-carboxamide
CID 166787144
2-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 109167778
ethyl 4-[2-[2-(dimethylamino)ethylamino]pyridine-4-carbonyl]piperazine-1-carboxylate
CID 109167814
2-[2-(dimethylamino)ethylamino]pyridine-4-carbonitrile
CID 24703925
2-[2-(dimethylamino)ethylamino]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide
CID 138587369
2-[2-(dimethylamino)ethylamino]-N-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138588973
N-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]pyridine-4-carboxamide
CID 109167896
2-[2-(dimethylamino)ethylamino]-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109167796
N-(4-acetamidophenyl)-2-[3-(dimethylamino)propylamino]pyridine-4-carboxamide
CID 109168419

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane?
The IUPAC name of N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane (CID 145392832) is N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane.
What is the SMILES notation for N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane?
The canonical SMILES for N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane is C=C(C)SC(=C)c1ccc2cnc(NC(=C)c3ccnc(NCCN(C)C)c3)cc2c1.CC.
What is the InChIKey of N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane?
The InChIKey is RYRDQEIYSPBDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5S.C2H6/c1-17(2)31-19(4)21-7-8-22-16-28-25(15-23(22)13-21)29-18(3)20-9-10-26-24(14-20)27-11-12-30(5)6;1-2/h7-10,13-16H,1,3-4,11-12H2,2,5-6H3,(H,26,27)(H,28,29);1-2H3.
What are the key properties of N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane?
N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane has a molecular weight of 461.68 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane is sourced from PubChem (CID 145392832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).