N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C25H25ClN6OS — CID 4608084

IUPACN-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)sc2n1
InChIInChI=1S/C25H25ClN6OS/c1-15-7-8-18(14-19(15)26)30-24(33)22-16(2)21-23(28-17(3)29-25(21)34-22)32-12-10-31(11-13-32)20-6-4-5-9-27-20/h4-9,14H,10-13H2,1-3H3,(H,30,33)
InChIKeyHKMPFIKDOAJXCP-UHFFFAOYSA-N
MW493.04 g/mol
LogP5.24
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4608084) has the molecular formula C25H25ClN6OS and a molecular weight of 493.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4608084
Molecular FormulaC25H25ClN6OS
Molecular Weight493.04 g/mol
Exact Mass492.15
IUPAC NameN-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)sc2n1
InChIInChI=1S/C25H25ClN6OS/c1-15-7-8-18(14-19(15)26)30-24(33)22-16(2)21-23(28-17(3)29-25(21)34-22)32-12-10-31(11-13-32)20-6-4-5-9-27-20/h4-9,14H,10-13H2,1-3H3,(H,30,33)
InChIKeyHKMPFIKDOAJXCP-UHFFFAOYSA-N
XLogP5.24
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.04
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dimethylphenyl)-2,5-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363857
N-(2-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4604102
N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4608200
N-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6615528
5-methyl-N-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 22330690
[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-ethylpiperazin-1-yl)methanone
CID 6615554
2,5-dimethyl-4-morpholin-4-yl-N-quinolin-3-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 23734696
[2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(2-methylpiperidin-1-yl)methanone
CID 6615572
N-(5-chloro-2,4-dimethoxyphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4651709
N-(3,4-dimethylphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109286623
N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4151217
2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4615150

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4608084) is N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)sc2n1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HKMPFIKDOAJXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6OS/c1-15-7-8-18(14-19(15)26)30-24(33)22-16(2)21-23(28-17(3)29-25(21)34-22)32-12-10-31(11-13-32)20-6-4-5-9-27-20/h4-9,14H,10-13H2,1-3H3,(H,30,33).
What are the key properties of N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 493.04 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4608084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).