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

C26H26N6O2 — CID 46701232

IUPAC2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CC(=O)c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C26H26N6O2/c1-30-13-15-31(16-14-30)22-10-8-21(9-11-22)28-26-27-17-20-7-12-24(34)32(25(20)29-26)18-23(33)19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,27,28,29)
InChIKeyQTAMWBHNXJZQHD-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.17
Rot. Bonds6

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

2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 46701232) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one
PubChem CID46701232
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CC(=O)c5ccccc5)c4n3)cc2)CC1
InChIInChI=1S/C26H26N6O2/c1-30-13-15-31(16-14-30)22-10-8-21(9-11-22)28-26-27-17-20-7-12-24(34)32(25(20)29-26)18-23(33)19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,27,28,29)
InChIKeyQTAMWBHNXJZQHD-UHFFFAOYSA-N
XLogP3.17
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-phenylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 70112939
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375026
8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375128
8-(1,5-diphenoxypentan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18375017
8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760734
8-(1,1-diphenylpropan-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18375264
8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 46701100
8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 67997535
2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511055
8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 156748035

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one (CID 46701232) is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(CC(=O)c5ccccc5)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QTAMWBHNXJZQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-30-13-15-31(16-14-30)22-10-8-21(9-11-22)28-26-27-17-20-7-12-24(34)32(25(20)29-26)18-23(33)19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,27,28,29).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 454.53 g/mol, XLogP of 3.17, 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-phenacylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 46701232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).