2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane

C72H92Cl2F2N12O6S2 — CID 158677714

IUPAC2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane
SMILESC.C.CN(C)CCN.CN(C)CCNCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cn4)sc23)c(F)c1)CC1CC1.O=C(Cl)CCl
InChIInChI=1S/C35H41FN6O3S.C29H29FN4O2S.C4H12N2.C2H2Cl2O.2CH4/c1-40(2)12-11-37-22-34(44)42-15-13-41(14-16-42)23-26-5-7-29(39-21-26)33-20-30-35(46-33)32(9-10-38-30)45-31-8-6-25(19-28(31)36)18-27(43)17-24-3-4-24;30-23-15-20(14-22(35)13-19-1-2-19)4-6-26(23)36-27-7-8-32-25-16-28(37-29(25)27)24-5-3-21(17-33-24)18-34-11-9-31-10-12-34;1-6(2)4-3-5;3-1-2(4)5;;/h5-10,19-21,24,37H,3-4,11-18,22-23H2,1-2H3;3-8,15-17,19,31H,1-2,9-14,18H2;3-5H2,1-2H3;1H2;2*1H4
InChIKeyIESPAFLMWMSIFS-UHFFFAOYSA-N
MW1394.64 g/mol
LogP12.37
Rot. Bonds26

About 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane

2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane (PubChem CID 158677714) has the molecular formula C72H92Cl2F2N12O6S2 and a molecular weight of 1394.64 g/mol. Its IUPAC name is 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane.

Molecular Properties

Compound Name2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane
PubChem CID158677714
Molecular FormulaC72H92Cl2F2N12O6S2
Molecular Weight1394.64 g/mol
Exact Mass1392.60
IUPAC Name2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane
SMILESC.C.CN(C)CCN.CN(C)CCNCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cn4)sc23)c(F)c1)CC1CC1.O=C(Cl)CCl
InChIInChI=1S/C35H41FN6O3S.C29H29FN4O2S.C4H12N2.C2H2Cl2O.2CH4/c1-40(2)12-11-37-22-34(44)42-15-13-41(14-16-42)23-26-5-7-29(39-21-26)33-20-30-35(46-33)32(9-10-38-30)45-31-8-6-25(19-28(31)36)18-27(43)17-24-3-4-24;30-23-15-20(14-22(35)13-19-1-2-19)4-6-26(23)36-27-7-8-32-25-16-28(37-29(25)27)24-5-3-21(17-33-24)18-34-11-9-31-10-12-34;1-6(2)4-3-5;3-1-2(4)5;;/h5-10,19-21,24,37H,3-4,11-18,22-23H2,1-2H3;3-8,15-17,19,31H,1-2,9-14,18H2;3-5H2,1-2H3;1H2;2*1H4
InChIKeyIESPAFLMWMSIFS-UHFFFAOYSA-N
XLogP12.37
TPSA204.58 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.64
LogP ≤ 512.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane with MolForge

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Related Compounds

tert-butyl 4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde
CID 159899224
(2S)-2-amino-1-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 58474744
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474860
1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;4-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butan-2-one;N-methylprop-2-enamide
CID 123974624
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474433
1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 58474440
5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid
CID 58474411
1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 58474304
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474608
1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 123590857
1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 159574531
tert-butyl 4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;[2-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] (2S)-2,3-dimethylbutanoate;2-hydroxyacetic acid;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoic acid
CID 158780704

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane?
The IUPAC name of 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane (CID 158677714) is 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane.
What is the SMILES notation for 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane?
The canonical SMILES for 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane is C.C.CN(C)CCN.CN(C)CCNCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cn4)sc23)c(F)c1)CC1CC1.O=C(Cl)CCl.
What is the InChIKey of 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane?
The InChIKey is IESPAFLMWMSIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O3S.C29H29FN4O2S.C4H12N2.C2H2Cl2O.2CH4/c1-40(2)12-11-37-22-34(44)42-15-13-41(14-16-42)23-26-5-7-29(39-21-26)33-20-30-35(46-33)32(9-10-38-30)45-31-8-6-25(19-28(31)36)18-27(43)17-24-3-4-24;30-23-15-20(14-22(35)13-19-1-2-19)4-6-26(23)36-27-7-8-32-25-16-28(37-29(25)27)24-5-3-21(17-33-24)18-34-11-9-31-10-12-34;1-6(2)4-3-5;3-1-2(4)5;;/h5-10,19-21,24,37H,3-4,11-18,22-23H2,1-2H3;3-8,15-17,19,31H,1-2,9-14,18H2;3-5H2,1-2H3;1H2;2*1H4.
What are the key properties of 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane?
2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane has a molecular weight of 1394.64 g/mol, XLogP of 12.37, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;1-cyclopropyl-3-[4-[2-[5-[[4-[2-[2-(dimethylamino)ethylamino]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;N',N'-dimethylethane-1,2-diamine;methane is sourced from PubChem (CID 158677714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).