[4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone

C18H23N5OS — CID 56917422

IUPAC[4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
SMILESCCCSCCNc1ncnc2c1CCN(C(=O)c1cccnc1)C2
InChIInChI=1S/C18H23N5OS/c1-2-9-25-10-7-20-17-15-5-8-23(12-16(15)21-13-22-17)18(24)14-4-3-6-19-11-14/h3-4,6,11,13H,2,5,7-10,12H2,1H3,(H,20,21,22)
InChIKeyRGVKRNFSBQNIRP-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.63
Rot. Bonds7

About [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone

[4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone (PubChem CID 56917422) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
PubChem CID56917422
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name[4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
SMILESCCCSCCNc1ncnc2c1CCN(C(=O)c1cccnc1)C2
InChIInChI=1S/C18H23N5OS/c1-2-9-25-10-7-20-17-15-5-8-23(12-16(15)21-13-22-17)18(24)14-4-3-6-19-11-14/h3-4,6,11,13H,2,5,7-10,12H2,1H3,(H,20,21,22)
InChIKeyRGVKRNFSBQNIRP-UHFFFAOYSA-N
XLogP2.63
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone 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

[4-(2-piperidin-1-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 56868340
[4-[2-[(3S)-oxan-3-yl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 95551667
[4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride
CID 142062198
[4-[methyl-[[(2R)-oxan-2-yl]methyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 95545373
N-ethyl-4-(2-pyrazin-2-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
CID 56899275
1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56903682
1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56874581
2,2-dimethyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 84550110
(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-(4-ethylphenyl)methanone
CID 69268412
1-[4-(2-adamantylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-pyridin-3-ylpiperidin-1-yl)ethanone
CID 59160300
[4-[[2-hydroxy-2-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-phenylmethanone
CID 143422483
cyclopropyl-[4-(2-morpholin-4-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 56876629

Frequently Asked Questions

What is the IUPAC name of [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone (CID 56917422) is [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone is CCCSCCNc1ncnc2c1CCN(C(=O)c1cccnc1)C2.
What is the InChIKey of [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone?
The InChIKey is RGVKRNFSBQNIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-2-9-25-10-7-20-17-15-5-8-23(12-16(15)21-13-22-17)18(24)14-4-3-6-19-11-14/h3-4,6,11,13H,2,5,7-10,12H2,1H3,(H,20,21,22).
What are the key properties of [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone?
[4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone has a molecular weight of 357.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 56917422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).