2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide

C56H59ClFN11O7S — CID 176664003

IUPAC2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide
SMILESC#CC1COc2c(Cl)c(-c3cccc4sc(N)c(C#N)c34)c(F)c3nc(OC)nc(c23)N1C(C)c1cccnc1N.Cc1c(NCCCOCCCC2CC3CCCN3C2)cccc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C29H21ClFN7O2S.C27H38N4O5/c1-4-14-12-40-25-21-24(36-29(39-3)37-28(21)38(14)13(2)15-8-6-10-35-26(15)33)23(31)20(22(25)30)16-7-5-9-18-19(16)17(11-32)27(34)41-18;1-19-22(27(35)31(18-32)24-10-11-25(33)29-26(24)34)8-2-9-23(19)28-12-5-15-36-14-4-6-20-16-21-7-3-13-30(21)17-20/h1,5-10,13-14H,12,34H2,2-3H3,(H2,33,35);2,8-9,18,20-21,24,28H,3-7,10-17H2,1H3,(H,29,33,34)
InChIKeyBGRQSSCLYRRADE-UHFFFAOYSA-N
MW1084.68 g/mol
LogP8.19
Rot. Bonds16

About 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide (PubChem CID 176664003) has the molecular formula C56H59ClFN11O7S and a molecular weight of 1084.68 g/mol. Its IUPAC name is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide.

Molecular Properties

Compound Name2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide
PubChem CID176664003
Molecular FormulaC56H59ClFN11O7S
Molecular Weight1084.68 g/mol
Exact Mass1083.40
IUPAC Name2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide
SMILESC#CC1COc2c(Cl)c(-c3cccc4sc(N)c(C#N)c34)c(F)c3nc(OC)nc(c23)N1C(C)c1cccnc1N.Cc1c(NCCCOCCCC2CC3CCCN3C2)cccc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C29H21ClFN7O2S.C27H38N4O5/c1-4-14-12-40-25-21-24(36-29(39-3)37-28(21)38(14)13(2)15-8-6-10-35-26(15)33)23(31)20(22(25)30)16-7-5-9-18-19(16)17(11-32)27(34)41-18;1-19-22(27(35)31(18-32)24-10-11-25(33)29-26(24)34)8-2-9-23(19)28-12-5-15-36-14-4-6-20-16-21-7-3-13-30(21)17-20/h1,5-10,13-14H,12,34H2,2-3H3,(H2,33,35);2,8-9,18,20-21,24,28H,3-7,10-17H2,1H3,(H,29,33,34)
InChIKeyBGRQSSCLYRRADE-UHFFFAOYSA-N
XLogP8.19
TPSA244.25 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.68
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide with MolForge

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Related Compounds

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177216999
2-amino-4-[12-[(1R)-1-(2-amino-3-pyridinyl)-3,3-difluoropropyl]-8-chloro-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176663597
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-(difluoromethyl)-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177216914
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine
CID 177217188
2-amino-4-[8-[1-(2-amino-3-pyridinyl)ethyl]-14-fluoro-11-methoxy-16-(trifluoromethyl)-2,5-dioxa-8,10,12-triazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-1-benzothiophene-3-carbonitrile
CID 176664406
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
CID 176664365
2-amino-4-[2-(1-amino-5,6,7,8-tetrahydroisoquinolin-8-yl)-11-chloro-13-fluoro-16-methoxy-9-oxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-1-benzothiophene-3-carbonitrile
CID 176663759
2-amino-4-[12-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-13-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176664302
2-amino-4-[12-chloro-14-fluoro-17-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-1-benzothiophene-3-carbonitrile
CID 167294901
2-amino-4-(8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;3-(2,2-difluorobut-3-ynyl)pyridin-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176663917
2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile
CID 177217112
2-amino-4-[13-[(2-amino-3-pyridinyl)methyl]-6-fluoro-3-methoxy-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;difluoromethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176663613

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide?
The IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide (CID 176664003) is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide.
What is the SMILES notation for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide?
The canonical SMILES for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide is C#CC1COc2c(Cl)c(-c3cccc4sc(N)c(C#N)c34)c(F)c3nc(OC)nc(c23)N1C(C)c1cccnc1N.Cc1c(NCCCOCCCC2CC3CCCN3C2)cccc1C(=O)N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide?
The InChIKey is BGRQSSCLYRRADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN7O2S.C27H38N4O5/c1-4-14-12-40-25-21-24(36-29(39-3)37-28(21)38(14)13(2)15-8-6-10-35-26(15)33)23(31)20(22(25)30)16-7-5-9-18-19(16)17(11-32)27(34)41-18;1-19-22(27(35)31(18-32)24-10-11-25(33)29-26(24)34)8-2-9-23(19)28-12-5-15-36-14-4-6-20-16-21-7-3-13-30(21)17-20/h1,5-10,13-14H,12,34H2,2-3H3,(H2,33,35);2,8-9,18,20-21,24,28H,3-7,10-17H2,1H3,(H,29,33,34).
What are the key properties of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide?
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide has a molecular weight of 1084.68 g/mol, XLogP of 8.19, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-ethynyl-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile;N-(2,6-dioxopiperidin-3-yl)-N-formyl-3-[3-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl)propoxy]propylamino]-2-methylbenzamide is sourced from PubChem (CID 176664003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).