N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide

C27H30N4O2S — CID 3521487

IUPACN-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1sc2nc(C)nc(N(C)c3ccc(C(C)C)cc3)c2c1C
InChIInChI=1S/C27H30N4O2S/c1-15(2)19-9-11-20(12-10-19)31(6)25-23-17(4)24(34-27(23)29-18(5)28-25)26(32)30-21-14-16(3)8-13-22(21)33-7/h8-15H,1-7H3,(H,30,32)
InChIKeyZJNHRNJHLXUWQK-UHFFFAOYSA-N
MW474.63 g/mol
LogP6.77
Rot. Bonds6

About N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3521487) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3521487
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC NameN-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1sc2nc(C)nc(N(C)c3ccc(C(C)C)cc3)c2c1C
InChIInChI=1S/C27H30N4O2S/c1-15(2)19-9-11-20(12-10-19)31(6)25-23-17(4)24(34-27(23)29-18(5)28-25)26(32)30-21-14-16(3)8-13-22(21)33-7/h8-15H,1-7H3,(H,30,32)
InChIKeyZJNHRNJHLXUWQK-UHFFFAOYSA-N
XLogP6.77
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4065574
4-(diethylamino)-N-(3,4-dimethoxyphenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4060266
4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856101
N-(2-methoxy-5-methylphenyl)-5-(4-propan-2-ylanilino)pyridine-3-carboxamide
CID 109243868
N-(2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 9045199
N-(2-methoxy-5-methylphenyl)-5-(4-propan-2-ylanilino)pyrazine-2-carboxamide
CID 109292055
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3,6-dimethyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 37001522
N-(3,4-dimethoxyphenyl)-5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3586131
N-(2-methoxy-5-methylphenyl)-1,3-thiazole-5-carboxamide
CID 110860261
N-(2-methoxy-5-methylphenyl)-4-[(4-propan-2-ylphenoxy)methyl]thiophene-2-carboxamide
CID 19484576
N-(2-methoxy-5-methylphenyl)-2-(4-propan-2-ylanilino)acetamide
CID 37471423
4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856054

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 3521487) is N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(C)cc1NC(=O)c1sc2nc(C)nc(N(C)c3ccc(C(C)C)cc3)c2c1C.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZJNHRNJHLXUWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-15(2)19-9-11-20(12-10-19)31(6)25-23-17(4)24(34-27(23)29-18(5)28-25)26(32)30-21-14-16(3)8-13-22(21)33-7/h8-15H,1-7H3,(H,30,32).
What are the key properties of N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3521487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).