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

C26H25FN6O3S — CID 3457990

IUPACN-(3-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1F
InChIInChI=1S/C26H25FN6O3S/c1-16-6-7-18(13-19(16)27)30-24(35)23-17(2)22-25(37-23)29-15-33(26(22)36)14-21(34)32-11-9-31(10-12-32)20-5-3-4-8-28-20/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,35)
InChIKeyVKDSEZDQDKYNGN-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.21
Rot. Bonds5

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

N-(3-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3457990) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3457990
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC NameN-(3-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1F
InChIInChI=1S/C26H25FN6O3S/c1-16-6-7-18(13-19(16)27)30-24(35)23-17(2)22-25(37-23)29-15-33(26(22)36)14-21(34)32-11-9-31(10-12-32)20-5-3-4-8-28-20/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,35)
InChIKeyVKDSEZDQDKYNGN-UHFFFAOYSA-N
XLogP3.21
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-fluoro-4-methylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 3457990) is N-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-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 VKDSEZDQDKYNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-16-6-7-18(13-19(16)27)30-24(35)23-17(2)22-25(37-23)29-15-33(26(22)36)14-21(34)32-11-9-31(10-12-32)20-5-3-4-8-28-20/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,35).
What are the key properties of N-(3-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-fluoro-4-methylphenyl)-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 520.59 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-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 3457990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).