4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione

C25H26N8OS — CID 46217619

IUPAC4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccc(/N=N/N4CCN(C)CC4)cc3)nc3nc(=S)[nH]c(N)c23)cc1
InChIInChI=1S/C25H26N8OS/c1-32-11-13-33(14-12-32)31-30-18-7-3-17(4-8-18)21-15-20(16-5-9-19(34-2)10-6-16)22-23(26)28-25(35)29-24(22)27-21/h3-10,15H,11-14H2,1-2H3,(H3,26,27,28,29,35)/b31-30+
InChIKeyFCVZVHUMVCSZNQ-NVQSTNCTSA-N
MW486.61 g/mol
LogP4.86
Rot. Bonds5

About 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione

4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione (PubChem CID 46217619) has the molecular formula C25H26N8OS and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione
PubChem CID46217619
Molecular FormulaC25H26N8OS
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccc(/N=N/N4CCN(C)CC4)cc3)nc3nc(=S)[nH]c(N)c23)cc1
InChIInChI=1S/C25H26N8OS/c1-32-11-13-33(14-12-32)31-30-18-7-3-17(4-8-18)21-15-20(16-5-9-19(34-2)10-6-16)22-23(26)28-25(35)29-24(22)27-21/h3-10,15H,11-14H2,1-2H3,(H3,26,27,28,29,35)/b31-30+
InChIKeyFCVZVHUMVCSZNQ-NVQSTNCTSA-N
XLogP4.86
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(4-chlorophenyl)-7-(4-fluorophenyl)-3H-pyrido[2,3-d]pyrimidine-2-thione
CID 10068509
4-amino-5-(4-methoxyphenyl)-7-(4-nitrophenyl)-3H-pyrido[2,3-d]pyrimidin-2-one
CID 10452915
[4-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]phenyl]-(4-methylpiperazin-1-yl)diazene
CID 53473473
(4-methoxyphenyl)-piperidin-1-yldiazene
CID 12535070
2-methoxy-5-[5-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-1H-pyrazol-3-yl]phenol
CID 53473472
4-(4-methoxyphenyl)-6-(4-methylpiperazine-1-carbonyl)-1H-pyrimidin-2-one
CID 110295361
4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione
CID 10051659
4-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidine
CID 1350768
4-amino-7-(4-bromophenyl)-5-(4-methoxyphenyl)-3-(2-methylphenyl)pyrido[2,3-d]pyrimidine-2-thione
CID 10052687
5-amino-2,4-bis(4-methoxyphenyl)-7-pyrrolidin-1-yl-1,6-naphthyridine-8-carbonitrile
CID 101177675
4-(4-methoxyphenyl)-2-piperazin-1-yl-1H-pyrimidin-6-one
CID 136923018
(4-methoxyphenyl)-methyldiazene
CID 20589170

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione (CID 46217619) is 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione is COc1ccc(-c2cc(-c3ccc(/N=N/N4CCN(C)CC4)cc3)nc3nc(=S)[nH]c(N)c23)cc1.
What is the InChIKey of 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione?
The InChIKey is FCVZVHUMVCSZNQ-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H26N8OS/c1-32-11-13-33(14-12-32)31-30-18-7-3-17(4-8-18)21-15-20(16-5-9-19(34-2)10-6-16)22-23(26)28-25(35)29-24(22)27-21/h3-10,15H,11-14H2,1-2H3,(H3,26,27,28,29,35)/b31-30+.
What are the key properties of 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione?
4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione has a molecular weight of 486.61 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-methoxyphenyl)-7-[4-[(4-methylpiperazin-1-yl)diazenyl]phenyl]-3H-pyrido[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 46217619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).