4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile

C14H11N5OS — CID 135964392

IUPAC4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C#N)cc1
InChIInChI=1S/C14H11N5OS/c1-7-11(21-9-4-2-8(6-15)3-5-9)10-12(17-7)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)
InChIKeyMUGHEODXAJBTPA-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.16
Rot. Bonds2

About 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile

4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile (PubChem CID 135964392) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile
PubChem CID135964392
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C#N)cc1
InChIInChI=1S/C14H11N5OS/c1-7-11(21-9-4-2-8(6-15)3-5-9)10-12(17-7)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)
InChIKeyMUGHEODXAJBTPA-UHFFFAOYSA-N
XLogP2.16
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile 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-amino-6-ethyl-5-(naphthalen-2-ylsulfanyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135461208
(E)-2-Amino-4-Oxo-6-Styryl-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 135566677
2-amino-5-[(4-bromophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135427960
2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135511915
2-amino-6-ethyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135530074
2-amino-5-[(3,4-dichlorophenyl)sulfanyl]-6-methyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135543610
2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135566498
2-amino-6-ethyl-5-[(4-fluorophenyl)sulfanyl]-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135399661
2-amino-5-[(3-bromophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135427959
2-amino-6-ethyl-5-(naphthalen-1-ylsulfanyl)-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135487332
2-amino-5-[(3-chlorophenyl)sulfanyl]-6-ethyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135491882
2-Amino-5-(4-chloro-phenylsulfanyl)-6-methyl-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one
CID 135461759

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile (CID 135964392) is 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile is Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile?
The InChIKey is MUGHEODXAJBTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c1-7-11(21-9-4-2-8(6-15)3-5-9)10-12(17-7)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20).
What are the key properties of 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile?
4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 135964392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).