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

C25H26ClN6O2S+ — CID 4608200

IUPACN-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5cccc[nH+]5)CC4)c3c2C)cc1Cl
InChIInChI=1S/C25H25ClN6O2S/c1-15-21-23(32-12-10-31(11-13-32)20-6-4-5-9-27-20)28-16(2)29-25(21)35-22(15)24(33)30-17-7-8-19(34-3)18(26)14-17/h4-9,14H,10-13H2,1-3H3,(H,30,33)/p+1
InChIKeyQLYVYFUTFFUSAN-UHFFFAOYSA-O
MW510.04 g/mol
LogP4.36
Rot. Bonds5

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

N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4608200) has the molecular formula C25H26ClN6O2S+ and a molecular weight of 510.04 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4608200
Molecular FormulaC25H26ClN6O2S+
Molecular Weight510.04 g/mol
Exact Mass509.15
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5cccc[nH+]5)CC4)c3c2C)cc1Cl
InChIInChI=1S/C25H25ClN6O2S/c1-15-21-23(32-12-10-31(11-13-32)20-6-4-5-9-27-20)28-16(2)29-25(21)35-22(15)24(33)30-17-7-8-19(34-3)18(26)14-17/h4-9,14H,10-13H2,1-3H3,(H,30,33)/p+1
InChIKeyQLYVYFUTFFUSAN-UHFFFAOYSA-O
XLogP4.36
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4608084
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-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 6615528
2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4615150
N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567641
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 55844285
N-(1,3-benzodioxol-5-yl)-2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3525643
2-amino-N-(3-chloro-4-methoxyphenyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 39115631
3-amino-N-(3-chloro-4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 23774841
N-(3-chloro-4-fluorophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4151217
4-(diethylamino)-N-(3,4-dimethoxyphenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4060266

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5cccc[nH+]5)CC4)c3c2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QLYVYFUTFFUSAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25ClN6O2S/c1-15-21-23(32-12-10-31(11-13-32)20-6-4-5-9-27-20)28-16(2)29-25(21)35-22(15)24(33)30-17-7-8-19(34-3)18(26)14-17/h4-9,14H,10-13H2,1-3H3,(H,30,33)/p+1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 510.04 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4608200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).