N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide

C20H22Cl2N6O4S2 — CID 50997135

IUPACN-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)c2csc3c(NN4CCOCC4)ncnc23)c1Cl
InChIInChI=1S/C20H22Cl2N6O4S2/c1-2-9-34(30,31)27-14-4-3-13(21)17(15(14)22)25-20(29)12-10-33-18-16(12)23-11-24-19(18)26-28-5-7-32-8-6-28/h3-4,10-11,27H,2,5-9H2,1H3,(H,25,29)(H,23,24,26)
InChIKeyFTJSWLJAYJZXBR-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.06
Rot. Bonds8

About N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide

N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50997135) has the molecular formula C20H22Cl2N6O4S2 and a molecular weight of 545.47 g/mol. Its IUPAC name is N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID50997135
Molecular FormulaC20H22Cl2N6O4S2
Molecular Weight545.47 g/mol
Exact Mass544.05
IUPAC NameN-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)c2csc3c(NN4CCOCC4)ncnc23)c1Cl
InChIInChI=1S/C20H22Cl2N6O4S2/c1-2-9-34(30,31)27-14-4-3-13(21)17(15(14)22)25-20(29)12-10-33-18-16(12)23-11-24-19(18)26-28-5-7-32-8-6-28/h3-4,10-11,27H,2,5-9H2,1H3,(H,25,29)(H,23,24,26)
InChIKeyFTJSWLJAYJZXBR-UHFFFAOYSA-N
XLogP4.06
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(oxetan-3-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 50997136
4-chloro-N-[2,6-dichloro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 86666978
4-(cyclopropylamino)-N-[2,6-difluoro-3-(3-fluoropropylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 50997132
4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide
CID 71208000
4-(morpholin-4-ylamino)quinazoline-8-carboxylic acid
CID 71208027
4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 87357687
N-(2-iodo-3,5-dimethoxy-6-methylphenyl)-4-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 89256358
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252778
N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide
CID 67042873
ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate
CID 89252826
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252891
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252881

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide (CID 50997135) is N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide is CCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)c2csc3c(NN4CCOCC4)ncnc23)c1Cl.
What is the InChIKey of N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is FTJSWLJAYJZXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O4S2/c1-2-9-34(30,31)27-14-4-3-13(21)17(15(14)22)25-20(29)12-10-33-18-16(12)23-11-24-19(18)26-28-5-7-32-8-6-28/h3-4,10-11,27H,2,5-9H2,1H3,(H,25,29)(H,23,24,26).
What are the key properties of N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide?
N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 545.47 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dichloro-3-(propylsulfonylamino)phenyl]-4-(morpholin-4-ylamino)thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50997135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).