1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride

C56H71ClF2N16O4 — CID 165079893

IUPAC1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride
SMILESC.C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(-c2cn(C)c3ccc(F)cc23)n1
InChIInChI=1S/C27H31FN8O2.C24H29FN8O.C3H3ClO.2CH4/c1-7-25(37)31-20-13-21(24(38-6)14-23(20)35(4)11-10-34(2)3)32-27-30-16-29-26(33-27)19-15-36(5)22-9-8-17(28)12-18(19)22;1-31(2)8-9-32(3)21-12-22(34-5)19(11-18(21)26)29-24-28-14-27-23(30-24)17-13-33(4)20-7-6-15(25)10-16(17)20;1-2-3(4)5;;/h7-9,12-16H,1,10-11H2,2-6H3,(H,31,37)(H,29,30,32,33);6-7,10-14H,8-9,26H2,1-5H3,(H,27,28,29,30);2H,1H2;2*1H4
InChIKeyUYFMFFKTAOBKIW-UHFFFAOYSA-N
MW1105.74 g/mol
LogP9.76
Rot. Bonds19

About 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride

1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride (PubChem CID 165079893) has the molecular formula C56H71ClF2N16O4 and a molecular weight of 1105.74 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride
PubChem CID165079893
Molecular FormulaC56H71ClF2N16O4
Molecular Weight1105.74 g/mol
Exact Mass1104.55
IUPAC Name1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride
SMILESC.C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(-c2cn(C)c3ccc(F)cc23)n1
InChIInChI=1S/C27H31FN8O2.C24H29FN8O.C3H3ClO.2CH4/c1-7-25(37)31-20-13-21(24(38-6)14-23(20)35(4)11-10-34(2)3)32-27-30-16-29-26(33-27)19-15-36(5)22-9-8-17(28)12-18(19)22;1-31(2)8-9-32(3)21-12-22(34-5)19(11-18(21)26)29-24-28-14-27-23(30-24)17-13-33(4)20-7-6-15(25)10-16(17)20;1-2-3(4)5;;/h7-9,12-16H,1,10-11H2,2-6H3,(H,31,37)(H,29,30,32,33);6-7,10-14H,8-9,26H2,1-5H3,(H,27,28,29,30);2H,1H2;2*1H4
InChIKeyUYFMFFKTAOBKIW-UHFFFAOYSA-N
XLogP9.76
TPSA214.87 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.74
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride with MolForge

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Related Compounds

N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;methane;prop-2-enoyl chloride
CID 165094093
N-[4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;5-methoxy-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;prop-2-enoyl chloride
CID 161172953
N-[5-[[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]acetamide
CID 167100815
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide
CID 166917941
N-[5-[[4-(6-acetyl-1-methylindol-4-yl)-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 159475889
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 150849143
4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide
CID 137437426
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
N-[5-[[4-(3-bromoanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-N-[4-(3-bromoanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;prop-2-enoyl chloride
CID 158550300
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
CID 118585469
(E)-N-[5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]but-2-enamide
CID 171103772
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 138538585

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride (CID 165079893) is 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride is C.C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(-c2cn(C)c3ccc(F)cc23)n1.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride?
The InChIKey is UYFMFFKTAOBKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2.C24H29FN8O.C3H3ClO.2CH4/c1-7-25(37)31-20-13-21(24(38-6)14-23(20)35(4)11-10-34(2)3)32-27-30-16-29-26(33-27)19-15-36(5)22-9-8-17(28)12-18(19)22;1-31(2)8-9-32(3)21-12-22(34-5)19(11-18(21)26)29-24-28-14-27-23(30-24)17-13-33(4)20-7-6-15(25)10-16(17)20;1-2-3(4)5;;/h7-9,12-16H,1,10-11H2,2-6H3,(H,31,37)(H,29,30,32,33);6-7,10-14H,8-9,26H2,1-5H3,(H,27,28,29,30);2H,1H2;2*1H4.
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride?
1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride has a molecular weight of 1105.74 g/mol, XLogP of 9.76, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-4-N-[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;methane;prop-2-enoyl chloride is sourced from PubChem (CID 165079893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).