N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide

C20H21ClN4OS — CID 50847384

IUPACN-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)c1
InChIInChI=1S/C20H21ClN4OS/c1-12-6-7-14(21)15(10-12)24-19(26)16-13(2)27-20-17(16)18(22-11-23-20)25-8-4-3-5-9-25/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,24,26)
InChIKeyVWWABYKGCUOTMT-UHFFFAOYSA-N
MW400.94 g/mol
LogP5.20
Rot. Bonds3

About N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide

N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 50847384) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID50847384
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC NameN-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)c1
InChIInChI=1S/C20H21ClN4OS/c1-12-6-7-14(21)15(10-12)24-19(26)16-13(2)27-20-17(16)18(22-11-23-20)25-8-4-3-5-9-25/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,24,26)
InChIKeyVWWABYKGCUOTMT-UHFFFAOYSA-N
XLogP5.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.94
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)-N-(2,5-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847291
N-(4-chlorophenyl)-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847461
4-(azepan-1-yl)-N-(5-fluoro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847348
4-(azepan-1-yl)-N-(2-ethylphenyl)-6-methylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847391
6-methyl-4-piperidin-1-yl-N-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 50847370
N-(4-bromophenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847339
N-(3-bromophenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847314
N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847287
N-[(4-ethylphenyl)methyl]-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847326
6-methyl-N-(2-methylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 92901168
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
CID 50847445
4-(azepan-1-yl)-N-[(2,5-dimethylphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585781

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide (CID 50847384) is N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide is Cc1ccc(Cl)c(NC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)c1.
What is the InChIKey of N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is VWWABYKGCUOTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-12-6-7-14(21)15(10-12)24-19(26)16-13(2)27-20-17(16)18(22-11-23-20)25-8-4-3-5-9-25/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,24,26).
What are the key properties of N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide?
N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 400.94 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylphenyl)-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 50847384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).