N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C27H28N6O5S — CID 4125480

IUPACN-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1OC
InChIInChI=1S/C27H28N6O5S/c1-17-23-26(39-24(17)25(35)30-18-7-8-19(37-2)20(14-18)38-3)29-16-33(27(23)36)15-22(34)32-12-10-31(11-13-32)21-6-4-5-9-28-21/h4-9,14,16H,10-13,15H2,1-3H3,(H,30,35)
InChIKeyHGQSDYUTHVZQCT-UHFFFAOYSA-N
MW548.63 g/mol
LogP2.78
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4125480) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4125480
Molecular FormulaC27H28N6O5S
Molecular Weight548.63 g/mol
Exact Mass548.18
IUPAC NameN-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1OC
InChIInChI=1S/C27H28N6O5S/c1-17-23-26(39-24(17)25(35)30-18-7-8-19(37-2)20(14-18)38-3)29-16-33(27(23)36)15-22(34)32-12-10-31(11-13-32)21-6-4-5-9-28-21/h4-9,14,16H,10-13,15H2,1-3H3,(H,30,35)
InChIKeyHGQSDYUTHVZQCT-UHFFFAOYSA-N
XLogP2.78
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-(3-Methoxyphenyl)-5-methyl-4-oxo-3-{2-oxo-2-[4-(pyridin-2-YL)piperazin-1-YL]ethyl}-3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 20969180
2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 11341113
4-((5-((2,2,3,3-tetrafluoro-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)carbamoyl)thiazol-4-ylamino)methyl)-N-methylpicolinamide
CID 44442413
Cav|A2|A1&NET-IN-1
CID 142566915
N-(2,4-Dimethoxyphenyl)-5-methyl-4-oxo-3-{2-oxo-2-[4-(pyridin-2-YL)piperazin-1-YL]ethyl}-3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 6616991
N-(3,4-dimethoxyphenyl)-2-[(5-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxamide
CID 51002931
[2-(1,3-benzodioxol-5-ylamino)-5-methyl-1,3-thiazol-4-yl]-(5-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone
CID 71818579
N-(3,4-dimethoxyphenyl)-2-((6-ethyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)thio)acetamide
CID 16032939
N-(3,4-dimethoxyphenyl)-2-ethyl-3-[methyl(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyridine-6-carboxamide
CID 49791435
US11401270, Example 63
CID 142566946
US11401270, Example 71
CID 142566958
N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3339987

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 4125480) is N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HGQSDYUTHVZQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-17-23-26(39-24(17)25(35)30-18-7-8-19(37-2)20(14-18)38-3)29-16-33(27(23)36)15-22(34)32-12-10-31(11-13-32)21-6-4-5-9-28-21/h4-9,14,16H,10-13,15H2,1-3H3,(H,30,35).
What are the key properties of N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4125480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).