1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide

C100H109F6N13O11S4 — CID 161070720

IUPAC1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide
SMILESC=CC(=O)NC.CC(=O)CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.CCOS(=O)(=O)C(F)(F)F.O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cn4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C33H35FN4O3S.C31H33FN4O2S.C29H29FN4O2S.C4H7NO.C3H5F3O3S/c1-22(39)9-11-37-12-14-38(15-13-37)21-25-4-6-28(36-20-25)32-19-29-33(42-32)31(8-10-35-29)41-30-7-5-24(18-27(30)34)17-26(40)16-23-2-3-23;1-2-35-11-13-36(14-12-35)20-23-5-7-26(34-19-23)30-18-27-31(39-30)29(9-10-33-27)38-28-8-6-22(17-25(28)32)16-24(37)15-21-3-4-21;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;1-3-4(6)5-2;1-2-9-10(7,8)3(4,5)6/h4-8,10,18-20,23H,2-3,9,11-17,21H2,1H3;5-10,17-19,21H,2-4,11-16,20H2,1H3;3-8,15-17,19,31H,1-2,9-14,18H2;3H,1H2,2H3,(H,5,6);2H2,1H3
InChIKeyUEPQILCMNSAZNB-UHFFFAOYSA-N
MW1911.31 g/mol
LogP19.03
Rot. Bonds34

About 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide

1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide (PubChem CID 161070720) has the molecular formula C100H109F6N13O11S4 and a molecular weight of 1911.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide
PubChem CID161070720
Molecular FormulaC100H109F6N13O11S4
Molecular Weight1911.31 g/mol
Exact Mass1909.72
IUPAC Name1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide
SMILESC=CC(=O)NC.CC(=O)CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.CCOS(=O)(=O)C(F)(F)F.O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cn4)sc23)c(F)c1)CC1CC1
InChIInChI=1S/C33H35FN4O3S.C31H33FN4O2S.C29H29FN4O2S.C4H7NO.C3H5F3O3S/c1-22(39)9-11-37-12-14-38(15-13-37)21-25-4-6-28(36-20-25)32-19-29-33(42-32)31(8-10-35-29)41-30-7-5-24(18-27(30)34)17-26(40)16-23-2-3-23;1-2-35-11-13-36(14-12-35)20-23-5-7-26(34-19-23)30-18-27-31(39-30)29(9-10-33-27)38-28-8-6-22(17-25(28)32)16-24(37)15-21-3-4-21;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;1-3-4(6)5-2;1-2-9-10(7,8)3(4,5)6/h4-8,10,18-20,23H,2-3,9,11-17,21H2,1H3;5-10,17-19,21H,2-4,11-16,20H2,1H3;3-8,15-17,19,31H,1-2,9-14,18H2;3H,1H2,2H3,(H,5,6);2H2,1H3
InChIKeyUEPQILCMNSAZNB-UHFFFAOYSA-N
XLogP19.03
TPSA274.01 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001911.31
LogP ≤ 519.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-3-methylbutanamide
CID 58207661
(2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide
CID 58207727
1-Cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474292
N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-piperidin-4-ylacetamide
CID 58474312
1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-[2-(dimethylamino)ethyl]azetidine-3-carboxamide
CID 58474319
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
CID 58474330
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474346
N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylpropanamide
CID 58474356
(2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide
CID 58474360
Ethyl 3-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate
CID 58474364
1-Cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474366
N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-2-hydroxyacetamide
CID 58474369

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide?
The IUPAC name of 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide (CID 161070720) is 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide.
What is the SMILES notation for 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide?
The canonical SMILES for 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide is C=CC(=O)NC.CC(=O)CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.CCOS(=O)(=O)C(F)(F)F.O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cn4)sc23)c(F)c1)CC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide?
The InChIKey is UEPQILCMNSAZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O3S.C31H33FN4O2S.C29H29FN4O2S.C4H7NO.C3H5F3O3S/c1-22(39)9-11-37-12-14-38(15-13-37)21-25-4-6-28(36-20-25)32-19-29-33(42-32)31(8-10-35-29)41-30-7-5-24(18-27(30)34)17-26(40)16-23-2-3-23;1-2-35-11-13-36(14-12-35)20-23-5-7-26(34-19-23)30-18-27-31(39-30)29(9-10-33-27)38-28-8-6-22(17-25(28)32)16-24(37)15-21-3-4-21;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;1-3-4(6)5-2;1-2-9-10(7,8)3(4,5)6/h4-8,10,18-20,23H,2-3,9,11-17,21H2,1H3;5-10,17-19,21H,2-4,11-16,20H2,1H3;3-8,15-17,19,31H,1-2,9-14,18H2;3H,1H2,2H3,(H,5,6);2H2,1H3.
What are the key properties of 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide?
1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide has a molecular weight of 1911.31 g/mol, XLogP of 19.03, 34 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-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;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;ethyl trifluoromethanesulfonate;N-methylprop-2-enamide is sourced from PubChem (CID 161070720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).