2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C22H28N4OS — CID 149411116

IUPAC2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCSc1ncc2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(=O)C2
InChIInChI=1S/C22H28N4OS/c1-2-3-11-28-22-23-14-19-13-20(27)26(21(19)24-22)16-18-8-6-7-17(12-18)15-25-9-4-5-10-25/h6-8,12,14H,2-5,9-11,13,15-16H2,1H3
InChIKeyYRGSOSZQDYODJS-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.05
Rot. Bonds8

About 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 149411116) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID149411116
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCSc1ncc2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(=O)C2
InChIInChI=1S/C22H28N4OS/c1-2-3-11-28-22-23-14-19-13-20(27)26(21(19)24-22)16-18-8-6-7-17(12-18)15-25-9-4-5-10-25/h6-8,12,14H,2-5,9-11,13,15-16H2,1H3
InChIKeyYRGSOSZQDYODJS-UHFFFAOYSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(butylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158193443
2-(2-methoxyethylamino)-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158193442
2-(2-ethoxyethoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149423008
6-(2-methoxyethoxy)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3H-pyrrolo[2,3-b]pyridin-2-one
CID 162118561
4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane
CID 159239678
4-amino-2-butoxy-9-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b]azepin-6-one
CID 157212091
4-amino-2-(4-hydroxybutylsulfanyl)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359787
4-amino-2-butoxy-7-[[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234497
4-chloro-7-[(3,4-dichlorophenyl)methyl]-2-propylsulfanyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159835349
1-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-6-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
CID 71228676
4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5,8-dihydropyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 59359802
5-amino-7-(butylamino)-1-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,4-dihydro-1,6-naphthyridin-3-one
CID 58278123

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 149411116) is 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCSc1ncc2c(n1)N(Cc1cccc(CN3CCCC3)c1)C(=O)C2.
What is the InChIKey of 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YRGSOSZQDYODJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-2-3-11-28-22-23-14-19-13-20(27)26(21(19)24-22)16-18-8-6-7-17(12-18)15-25-9-4-5-10-25/h6-8,12,14H,2-5,9-11,13,15-16H2,1H3.
What are the key properties of 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 396.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 149411116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).