methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

C63H80F2N14O8S2 — CID 178153988

IUPACmethyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCCCCCCCCCCNC(=O)CN4CCC(Cn5ncc6cc(F)c(-c7cccc8c7c(C)nn8CC(=O)NCC(=O)NCC(=O)OC)cc65)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C63H80F2N14O8S2/c1-4-32-89(85,86)75-49-18-14-17-46(59(49)65)60-61(50-21-27-68-63(66)72-50)88-62(73-60)43-24-30-77(31-25-43)56(83)20-12-10-8-6-5-7-9-11-13-26-67-54(81)39-76-28-22-42(23-29-76)38-78-52-34-47(48(64)33-44(52)35-71-78)45-16-15-19-51-58(45)41(2)74-79(51)40-55(82)69-36-53(80)70-37-57(84)87-3/h14-19,21,27,33-35,42-43,75H,4-13,20,22-26,28-32,36-40H2,1-3H3,(H,67,81)(H,69,82)(H,70,80)(H2,66,68,72)
InChIKeyDIMYMBSEYRRION-UHFFFAOYSA-N
MW1263.55 g/mol
LogP8.49
Rot. Bonds30

About methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178153988) has the molecular formula C63H80F2N14O8S2 and a molecular weight of 1263.55 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
PubChem CID178153988
Molecular FormulaC63H80F2N14O8S2
Molecular Weight1263.55 g/mol
Exact Mass1262.57
IUPAC Namemethyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCCCCCCCCCCNC(=O)CN4CCC(Cn5ncc6cc(F)c(-c7cccc8c7c(C)nn8CC(=O)NCC(=O)NCC(=O)OC)cc65)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C63H80F2N14O8S2/c1-4-32-89(85,86)75-49-18-14-17-46(59(49)65)60-61(50-21-27-68-63(66)72-50)88-62(73-60)43-24-30-77(31-25-43)56(83)20-12-10-8-6-5-7-9-11-13-26-67-54(81)39-76-28-22-42(23-29-76)38-78-52-34-47(48(64)33-44(52)35-71-78)45-16-15-19-51-58(45)41(2)74-79(51)40-55(82)69-36-53(80)70-37-57(84)87-3/h14-19,21,27,33-35,42-43,75H,4-13,20,22-26,28-32,36-40H2,1-3H3,(H,67,81)(H,69,82)(H,70,80)(H2,66,68,72)
InChIKeyDIMYMBSEYRRION-UHFFFAOYSA-N
XLogP8.49
TPSA283.65 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.55
LogP ≤ 58.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate with MolForge

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Related Compounds

N-[2-[6-[1-(1-acetylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[2-(1-acetylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(1-methylpiperidin-2-yl)phenyl]-2-[4-(1-methylpiperidin-4-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 159100843
N-[3-[2-tert-butyl-5-[2-[[1-[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569699
N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569722
N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[6-[(3S)-2,6-dioxopiperidin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569774
4-[4-[3-[2-[4-[[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]-N-formylpentanamide
CID 172570061
N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3R)-1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570100
Methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
CID 178153910
Methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
CID 178153973
Methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate
CID 178153984
Methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate
CID 178153985
Methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
CID 178154010
Methyl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
CID 178154019

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178153988) is methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCCCCCCCCCCNC(=O)CN4CCC(Cn5ncc6cc(F)c(-c7cccc8c7c(C)nn8CC(=O)NCC(=O)NCC(=O)OC)cc65)CC4)CC3)sc2-c2ccnc(N)n2)c1F.
What is the InChIKey of methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The InChIKey is DIMYMBSEYRRION-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H80F2N14O8S2/c1-4-32-89(85,86)75-49-18-14-17-46(59(49)65)60-61(50-21-27-68-63(66)72-50)88-62(73-60)43-24-30-77(31-25-43)56(83)20-12-10-8-6-5-7-9-11-13-26-67-54(81)39-76-28-22-42(23-29-76)38-78-52-34-47(48(64)33-44(52)35-71-78)45-16-15-19-51-58(45)41(2)74-79(51)40-55(82)69-36-53(80)70-37-57(84)87-3/h14-19,21,27,33-35,42-43,75H,4-13,20,22-26,28-32,36-40H2,1-3H3,(H,67,81)(H,69,82)(H,70,80)(H2,66,68,72).
What are the key properties of methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?
methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1263.55 g/mol, XLogP of 8.49, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[2-[4-[1-[[1-[2-[[12-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-12-oxododecyl]amino]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178153988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).