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

C26H25BrN6O3S — CID 3588555

IUPACN-(4-bromo-2-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C
InChIInChI=1S/C26H25BrN6O3S/c1-16-13-18(27)6-7-19(16)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)
InChIKeyJNOPADKUOSVLRC-UHFFFAOYSA-N
MW581.50 g/mol
LogP3.83
Rot. Bonds5

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

N-(4-bromo-2-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 3588555) has the molecular formula C26H25BrN6O3S and a molecular weight of 581.50 g/mol. Its IUPAC name is N-(4-bromo-2-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-(4-bromo-2-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID3588555
Molecular FormulaC26H25BrN6O3S
Molecular Weight581.50 g/mol
Exact Mass580.09
IUPAC NameN-(4-bromo-2-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C
InChIInChI=1S/C26H25BrN6O3S/c1-16-13-18(27)6-7-19(16)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)
InChIKeyJNOPADKUOSVLRC-UHFFFAOYSA-N
XLogP3.83
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-bromo-2-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-(4-bromo-2-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-(4-bromo-2-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 3588555) is N-(4-bromo-2-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-(4-bromo-2-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-(4-bromo-2-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cc(Br)ccc1NC(=O)c1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C.
What is the InChIKey of N-(4-bromo-2-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 JNOPADKUOSVLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6O3S/c1-16-13-18(27)6-7-19(16)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-(4-bromo-2-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-bromo-2-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 581.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-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 3588555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).