N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide

C26H28N4O3S — CID 50819755

IUPACN-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C26H28N4O3S/c1-4-14-30-25(32)24-23(21(16-29(24)2)19-8-6-5-7-9-19)28-26(30)34-17-22(31)27-15-18-10-12-20(33-3)13-11-18/h5-13,16H,4,14-15,17H2,1-3H3,(H,27,31)
InChIKeyQAPYOTMHUJHNDU-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.23
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide

N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 50819755) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID50819755
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O
InChIInChI=1S/C26H28N4O3S/c1-4-14-30-25(32)24-23(21(16-29(24)2)19-8-6-5-7-9-19)28-26(30)34-17-22(31)27-15-18-10-12-20(33-3)13-11-18/h5-13,16H,4,14-15,17H2,1-3H3,(H,27,31)
InChIKeyQAPYOTMHUJHNDU-UHFFFAOYSA-N
XLogP4.23
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 50819790
2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 46376937
methyl 5-[(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 46377044
2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377030
N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376945
5-methyl-2-(2-methylpropylsulfanyl)-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377029
5-methyl-2-methylsulfanyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377026
N-(3-fluoro-4-methylphenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376955
2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 50819730
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16832612
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819739
N-(2-ethoxyphenyl)-2-[3-(2-methoxyethyl)-5-methyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 50819771

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide (CID 50819755) is N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide is CCCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is QAPYOTMHUJHNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-4-14-30-25(32)24-23(21(16-29(24)2)19-8-6-5-7-9-19)28-26(30)34-17-22(31)27-15-18-10-12-20(33-3)13-11-18/h5-13,16H,4,14-15,17H2,1-3H3,(H,27,31).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide?
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 476.60 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 50819755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).