2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide

C31H37N5O6S — CID 11498113

IUPAC2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CS(=O)(=O)N5CCCC5)cc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C31H37N5O6S/c1-3-15-35-27-19-26(33-29(27)30(38)36(16-4-2)31(35)39)23-9-13-25(14-10-23)42-20-28(37)32-24-11-7-22(8-12-24)21-43(40,41)34-17-5-6-18-34/h7-14,19,33H,3-6,15-18,20-21H2,1-2H3,(H,32,37)
InChIKeyARQDPBXHSFRPRH-UHFFFAOYSA-N
MW607.73 g/mol
LogP3.92
Rot. Bonds12

About 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide

2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide (PubChem CID 11498113) has the molecular formula C31H37N5O6S and a molecular weight of 607.73 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide
PubChem CID11498113
Molecular FormulaC31H37N5O6S
Molecular Weight607.73 g/mol
Exact Mass607.25
IUPAC Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CS(=O)(=O)N5CCCC5)cc4)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C31H37N5O6S/c1-3-15-35-27-19-26(33-29(27)30(38)36(16-4-2)31(35)39)23-9-13-25(14-10-23)42-20-28(37)32-24-11-7-22(8-12-24)21-43(40,41)34-17-5-6-18-34/h7-14,19,33H,3-6,15-18,20-21H2,1-2H3,(H,32,37)
InChIKeyARQDPBXHSFRPRH-UHFFFAOYSA-N
XLogP3.92
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.73
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-2-(4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy)acetamide
CID 44583036
6-(4-Methoxy-phenyl)-3-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44399581
6-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9827315
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-phenylacetamide
CID 10204847
N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11495410
N-(2,3-dihydro-1H-inden-1-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11495984
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propanamide
CID 11497055
N-(6-methoxy-3-pyridinyl)-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11503616
N-[(4-chlorophenyl)methyl]-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11503942
2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid
CID 11508721
N-(4-fluorophenyl)-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11510702
N-(4-cyanophenyl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetamide
CID 11510891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide (CID 11498113) is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(CS(=O)(=O)N5CCCC5)cc4)cc3)cc2n(CCC)c1=O.
What is the InChIKey of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide?
The InChIKey is ARQDPBXHSFRPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6S/c1-3-15-35-27-19-26(33-29(27)30(38)36(16-4-2)31(35)39)23-9-13-25(14-10-23)42-20-28(37)32-24-11-7-22(8-12-24)21-43(40,41)34-17-5-6-18-34/h7-14,19,33H,3-6,15-18,20-21H2,1-2H3,(H,32,37).
What are the key properties of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide?
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide has a molecular weight of 607.73 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide is sourced from PubChem (CID 11498113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).