N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C23H17BrF2N4OS — CID 23960486

IUPACN-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2c(F)cc(F)cc2Br)sc2ncnc(N3CCc4ccccc4C3)c12
InChIInChI=1S/C23H17BrF2N4OS/c1-12-18-21(30-7-6-13-4-2-3-5-14(13)10-30)27-11-28-23(18)32-20(12)22(31)29-19-16(24)8-15(25)9-17(19)26/h2-5,8-9,11H,6-7,10H2,1H3,(H,29,31)
InChIKeyUDHJDKMPVOFUMO-UHFFFAOYSA-N
MW515.38 g/mol
LogP5.86
Rot. Bonds3

About N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 23960486) has the molecular formula C23H17BrF2N4OS and a molecular weight of 515.38 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID23960486
Molecular FormulaC23H17BrF2N4OS
Molecular Weight515.38 g/mol
Exact Mass514.03
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2c(F)cc(F)cc2Br)sc2ncnc(N3CCc4ccccc4C3)c12
InChIInChI=1S/C23H17BrF2N4OS/c1-12-18-21(30-7-6-13-4-2-3-5-14(13)10-30)27-11-28-23(18)32-20(12)22(31)29-19-16(24)8-15(25)9-17(19)26/h2-5,8-9,11H,6-7,10H2,1H3,(H,29,31)
InChIKeyUDHJDKMPVOFUMO-UHFFFAOYSA-N
XLogP5.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.38
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]ethyl-diethylazanium
CID 4162443
4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4160294
4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344878
N-(4-fluorophenyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344605
N-(2-fluorophenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970112
N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4151217
N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5068304
N-(4-bromo-2-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344868
N-(4-fluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344796
N-(3,4-difluorophenyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344891
4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20970117
N-(4-ethoxyphenyl)-4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4150022

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 23960486) is N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2c(F)cc(F)cc2Br)sc2ncnc(N3CCc4ccccc4C3)c12.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UDHJDKMPVOFUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF2N4OS/c1-12-18-21(30-7-6-13-4-2-3-5-14(13)10-30)27-11-28-23(18)32-20(12)22(31)29-19-16(24)8-15(25)9-17(19)26/h2-5,8-9,11H,6-7,10H2,1H3,(H,29,31).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 515.38 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 23960486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).