N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C21H23ClN4OS — CID 46363786

IUPACN-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2)sc2ncnc(N(C)C3CCCCC3)c12
InChIInChI=1S/C21H23ClN4OS/c1-13-17-19(26(2)16-6-4-3-5-7-16)23-12-24-21(17)28-18(13)20(27)25-15-10-8-14(22)9-11-15/h8-12,16H,3-7H2,1-2H3,(H,25,27)
InChIKeyVFSBWBWDVVLFHC-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.67
Rot. Bonds4

About N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46363786) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46363786
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC NameN-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2)sc2ncnc(N(C)C3CCCCC3)c12
InChIInChI=1S/C21H23ClN4OS/c1-13-17-19(26(2)16-6-4-3-5-7-16)23-12-24-21(17)28-18(13)20(27)25-15-10-8-14(22)9-11-15/h8-12,16H,3-7H2,1-2H3,(H,25,27)
InChIKeyVFSBWBWDVVLFHC-UHFFFAOYSA-N
XLogP5.67
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[cyclohexyl(methyl)amino]-5-methyl-N-[2-(4-methylphenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46363803
N-[(2-bromophenyl)methyl]-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363810
4-[cyclohexyl(methyl)amino]-N-(3-ethoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 53299143
N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 60549118
4-(diethylamino)-N-(3-fluoro-4-methylphenyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4054118
4-[(4,4-difluorocyclohexyl)-methylamino]-5-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 154963463
N-(5-chloro-2-pyridinyl)-5-methyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4247281
N-(3,4-dimethoxyphenyl)-5-methyl-4-(N-methylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3586131
N-(4-chlorophenyl)-2-(cyclohexanecarbonylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 1468167
2,5-dimethyl-4-(N-methyl-4-propan-2-ylanilino)-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3525845
N-(4-chlorophenyl)-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847461
N-(4-chlorophenyl)-5-methyl-4-oxo-2-(trifluoromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 162537946

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46363786) is N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)cc2)sc2ncnc(N(C)C3CCCCC3)c12.
What is the InChIKey of N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VFSBWBWDVVLFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-13-17-19(26(2)16-6-4-3-5-7-16)23-12-24-21(17)28-18(13)20(27)25-15-10-8-14(22)9-11-15/h8-12,16H,3-7H2,1-2H3,(H,25,27).
What are the key properties of N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 414.96 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[cyclohexyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46363786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).