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

C26H26N6O4S — CID 20969180

IUPACN-(3-methoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)c1
InChIInChI=1S/C26H26N6O4S/c1-17-22-25(37-23(17)24(34)29-18-6-5-7-19(14-18)36-2)28-16-32(26(22)35)15-21(33)31-12-10-30(11-13-31)20-8-3-4-9-27-20/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,34)
InChIKeyYKIZOJRHWXVMPE-UHFFFAOYSA-N
MW518.60 g/mol
LogP2.77
Rot. Bonds6

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

N-(3-methoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 20969180) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-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-methoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID20969180
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC NameN-(3-methoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)c1
InChIInChI=1S/C26H26N6O4S/c1-17-22-25(37-23(17)24(34)29-18-6-5-7-19(14-18)36-2)28-16-32(26(22)35)15-21(33)31-12-10-30(11-13-31)20-8-3-4-9-27-20/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,34)
InChIKeyYKIZOJRHWXVMPE-UHFFFAOYSA-N
XLogP2.77
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-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-methoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 20969180) is N-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is COc1cccc(NC(=O)c2sc3ncn(CC(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-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 YKIZOJRHWXVMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S/c1-17-22-25(37-23(17)24(34)29-18-6-5-7-19(14-18)36-2)28-16-32(26(22)35)15-21(33)31-12-10-30(11-13-31)20-8-3-4-9-27-20/h3-9,14,16H,10-13,15H2,1-2H3,(H,29,34).
What are the key properties of N-(3-methoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-methoxyphenyl)-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 518.60 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-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 20969180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).