2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

C26H28N6OS — CID 18375128

IUPAC2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIInChI=1S/C26H28N6OS/c1-30-13-15-31(16-14-30)22-8-6-21(7-9-22)28-26-27-17-20-5-12-24(33)32(25(20)29-26)18-19-3-10-23(34-2)11-4-19/h3-12,17H,13-16,18H2,1-2H3,(H,27,28,29)
InChIKeyDTENHCCQQDNHKJ-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.06
Rot. Bonds6

About 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18375128) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID18375128
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIInChI=1S/C26H28N6OS/c1-30-13-15-31(16-14-30)22-8-6-21(7-9-22)28-26-27-17-20-5-12-24(33)32(25(20)29-26)18-19-3-10-23(34-2)11-4-19/h3-12,17H,13-16,18H2,1-2H3,(H,27,28,29)
InChIKeyDTENHCCQQDNHKJ-UHFFFAOYSA-N
XLogP4.06
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-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

8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637
8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 46701100
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375026
8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760734
2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one
CID 46701232
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 70112939
8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 67997535
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
8-(furan-2-ylmethyl)-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375191
8-(1,5-diphenoxypentan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18375017
8-(1-cyclohexylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374893

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 18375128) is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is CSc1ccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DTENHCCQQDNHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-30-13-15-31(16-14-30)22-8-6-21(7-9-22)28-26-27-17-20-5-12-24(33)32(25(20)29-26)18-19-3-10-23(34-2)11-4-19/h3-12,17H,13-16,18H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 472.62 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18375128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).