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

C26H28N6OS — CID 22330676

IUPACN-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)cc1
InChIInChI=1S/C26H28N6OS/c1-4-19-8-10-20(11-9-19)30-25(33)23-17(2)22-24(28-18(3)29-26(22)34-23)32-15-13-31(14-16-32)21-7-5-6-12-27-21/h5-12H,4,13-16H2,1-3H3,(H,30,33)
InChIKeyZYCJOBUDLUHXDB-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.84
Rot. Bonds5

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

N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 22330676) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID22330676
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC NameN-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)cc1
InChIInChI=1S/C26H28N6OS/c1-4-19-8-10-20(11-9-19)30-25(33)23-17(2)22-24(28-18(3)29-26(22)34-23)32-15-13-31(14-16-32)21-7-5-6-12-27-21/h5-12H,4,13-16H2,1-3H3,(H,30,33)
InChIKeyZYCJOBUDLUHXDB-UHFFFAOYSA-N
XLogP4.84
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 22330676) is N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is CCc1ccc(NC(=O)c2sc3nc(C)nc(N4CCN(c5ccccn5)CC4)c3c2C)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZYCJOBUDLUHXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-4-19-8-10-20(11-9-19)30-25(33)23-17(2)22-24(28-18(3)29-26(22)34-23)32-15-13-31(14-16-32)21-7-5-6-12-27-21/h5-12H,4,13-16H2,1-3H3,(H,30,33).
What are the key properties of N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 472.62 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2,5-dimethyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 22330676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).