N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide

C25H23N5O3 — CID 53131691

IUPACN-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide
SMILESCOCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O
InChIInChI=1S/C25H23N5O3/c1-33-13-5-12-29-17-27-23-21(19-6-3-2-4-7-19)15-30(24(23)25(29)32)16-22(31)28-20-10-8-18(14-26)9-11-20/h2-4,6-11,15,17H,5,12-13,16H2,1H3,(H,28,31)
InChIKeyMHNYSHXXHPAVGE-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.41
Rot. Bonds8

About N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide

N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide (PubChem CID 53131691) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide
PubChem CID53131691
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC NameN-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide
SMILESCOCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O
InChIInChI=1S/C25H23N5O3/c1-33-13-5-12-29-17-27-23-21(19-6-3-2-4-7-19)15-30(24(23)25(29)32)16-22(31)28-20-10-8-18(14-26)9-11-20/h2-4,6-11,15,17H,5,12-13,16H2,1H3,(H,28,31)
InChIKeyMHNYSHXXHPAVGE-UHFFFAOYSA-N
XLogP3.41
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-butyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-chlorophenyl)acetamide
CID 53002923
2-(3-ethyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl)-N-phenylacetamide
CID 53011903
N-(furan-2-ylmethyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide
CID 53131709
2-(3-cyclopropyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 53131628
N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
2-[4-(diethylamino)-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methoxypropyl)acetamide
CID 53131750
N-(3-methylphenyl)-2-(4-oxo-7-phenyl-3-propan-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 53131727
N-(4-fluorophenyl)-2-[7-(3-methoxyphenyl)-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]acetamide
CID 51363757
N-(4-cyanophenyl)-2-(5-methyl-4-oxo-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46376945
5-benzyl-3-butyl-7-phenylpyrrolo[3,2-d]pyrimidin-4-one
CID 95919981
2-(3-cyclopropyl-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl)-N-(3-methylphenyl)acetamide
CID 53131611

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide (CID 53131691) is N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide is COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O.
What is the InChIKey of N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The InChIKey is MHNYSHXXHPAVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-33-13-5-12-29-17-27-23-21(19-6-3-2-4-7-19)15-30(24(23)25(29)32)16-22(31)28-20-10-8-18(14-26)9-11-20/h2-4,6-11,15,17H,5,12-13,16H2,1H3,(H,28,31).
What are the key properties of N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide has a molecular weight of 441.49 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 53131691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).