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

C57H71Cl3N16O6 — CID 165094093

IUPACN-[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
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4cc(Cl)c(OC)cc34)n2)c(OC)cc1N(C)CCN(C)C.COc1cc2c(-c3ncnc(Nc4cc(N)c(N(C)CCN(C)C)cc4OC)n3)cn(C)c2cc1Cl
InChIInChI=1S/C28H33ClN8O3.C25H31ClN8O2.C3H3ClO.CH4/c1-8-26(38)32-20-13-21(25(40-7)14-23(20)36(4)10-9-35(2)3)33-28-31-16-30-27(34-28)18-15-37(5)22-12-19(29)24(39-6)11-17(18)22;1-32(2)7-8-33(3)21-12-23(36-6)19(11-18(21)27)30-25-29-14-28-24(31-25)16-13-34(4)20-10-17(26)22(35-5)9-15(16)20;1-2-3(4)5;/h8,11-16H,1,9-10H2,2-7H3,(H,32,38)(H,30,31,33,34);9-14H,7-8,27H2,1-6H3,(H,28,29,30,31);2H,1H2;1H4
InChIKeyXFARUZIXTQQTNS-UHFFFAOYSA-N
MW1182.66 g/mol
LogP10.17
Rot. Bonds21

About 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

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 (PubChem CID 165094093) has the molecular formula C57H71Cl3N16O6 and a molecular weight of 1182.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID165094093
Molecular FormulaC57H71Cl3N16O6
Molecular Weight1182.66 g/mol
Exact Mass1180.48
IUPAC NameN-[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
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4cc(Cl)c(OC)cc34)n2)c(OC)cc1N(C)CCN(C)C.COc1cc2c(-c3ncnc(Nc4cc(N)c(N(C)CCN(C)C)cc4OC)n3)cn(C)c2cc1Cl
InChIInChI=1S/C28H33ClN8O3.C25H31ClN8O2.C3H3ClO.CH4/c1-8-26(38)32-20-13-21(25(40-7)14-23(20)36(4)10-9-35(2)3)33-28-31-16-30-27(34-28)18-15-37(5)22-12-19(29)24(39-6)11-17(18)22;1-32(2)7-8-33(3)21-12-23(36-6)19(11-18(21)27)30-25-29-14-28-24(31-25)16-13-34(4)20-10-17(26)22(35-5)9-15(16)20;1-2-3(4)5;/h8,11-16H,1,9-10H2,2-7H3,(H,32,38)(H,30,31,33,34);9-14H,7-8,27H2,1-6H3,(H,28,29,30,31);2H,1H2;1H4
InChIKeyXFARUZIXTQQTNS-UHFFFAOYSA-N
XLogP10.17
TPSA233.33 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.66
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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 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 with MolForge

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Related Compounds

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
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
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;1-N-[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane;oxolane
CID 164961067
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-[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-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 118585431
4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide
CID 137437426
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-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-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 150849143
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4cc(Cl)c(OC)cc34)n2)c(OC)cc1N(C)CCN(C)C.COc1cc2c(-c3ncnc(Nc4cc(N)c(N(C)CCN(C)C)cc4OC)n3)cn(C)c2cc1Cl.
What is the InChIKey of 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?
The InChIKey is XFARUZIXTQQTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O3.C25H31ClN8O2.C3H3ClO.CH4/c1-8-26(38)32-20-13-21(25(40-7)14-23(20)36(4)10-9-35(2)3)33-28-31-16-30-27(34-28)18-15-37(5)22-12-19(29)24(39-6)11-17(18)22;1-32(2)7-8-33(3)21-12-23(36-6)19(11-18(21)27)30-25-29-14-28-24(31-25)16-13-34(4)20-10-17(26)22(35-5)9-15(16)20;1-2-3(4)5;/h8,11-16H,1,9-10H2,2-7H3,(H,32,38)(H,30,31,33,34);9-14H,7-8,27H2,1-6H3,(H,28,29,30,31);2H,1H2;1H4.
What are the key properties of 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?
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 has a molecular weight of 1182.66 g/mol, XLogP of 10.17, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165094093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).