8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C27H32N6O — CID 151718666

IUPAC8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H32N6O/c34-24-6-1-19-16-29-27(30-22-2-4-23(5-3-22)32-9-7-28-8-10-32)31-26(19)33(24)25-20-12-17-11-18(14-20)15-21(25)13-17/h1-6,16-18,20-21,25,28H,7-15H2,(H,29,30,31)
InChIKeyRICJGDWORWOAQL-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.94
Rot. Bonds4

About 8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 151718666) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID151718666
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H32N6O/c34-24-6-1-19-16-29-27(30-22-2-4-23(5-3-22)32-9-7-28-8-10-32)31-26(19)33(24)25-20-12-17-11-18(14-20)15-21(25)13-17/h1-6,16-18,20-21,25,28H,7-15H2,(H,29,30,31)
InChIKeyRICJGDWORWOAQL-UHFFFAOYSA-N
XLogP3.94
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-piperazin-1-ylanilino)-8-(9H-xanthen-9-yl)pyrido[2,3-d]pyrimidin-7-one
CID 150363482
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid
CID 18375092
8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 5330258
8-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-[4-[4-(3-hydroxybutyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 167346530
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-piperazin-1-ylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 170777669
8-cyclopentyl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375032
8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 46701166
8-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374795

Frequently Asked Questions

What is the IUPAC name of 8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 151718666) is 8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RICJGDWORWOAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c34-24-6-1-19-16-29-27(30-22-2-4-23(5-3-22)32-9-7-28-8-10-32)31-26(19)33(24)25-20-12-17-11-18(14-20)15-21(25)13-17/h1-6,16-18,20-21,25,28H,7-15H2,(H,29,30,31).
What are the key properties of 8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 456.59 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 151718666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).