8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

C28H35N5O2 — CID 5330258

IUPAC8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIInChI=1S/C28H35N5O2/c34-15-1-2-19-11-13-32(14-12-19)24-8-6-23(7-9-24)30-28-29-18-22-5-10-26(35)33(27(22)31-28)25-17-20-3-4-21(25)16-20/h5-10,18-21,25,34H,1-4,11-17H2,(H,29,30,31)
InChIKeyPETCVZZPKYJZAU-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.89
Rot. Bonds7

About 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one

8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330258) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID5330258
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2
InChIInChI=1S/C28H35N5O2/c34-15-1-2-19-11-13-32(14-12-19)24-8-6-23(7-9-24)30-28-29-18-22-5-10-26(35)33(27(22)31-28)25-17-20-3-4-21(25)16-20/h5-10,18-21,25,34H,1-4,11-17H2,(H,29,30,31)
InChIKeyPETCVZZPKYJZAU-UHFFFAOYSA-N
XLogP4.89
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.89
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

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-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one
CID 22124548
8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 151718666
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-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 68859631
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
7-(2-bicyclo[2.2.1]heptanyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646629
8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 156748077
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
tert-butyl 4-[[8-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 155572119
1-(2-bicyclo[2.2.1]heptanyl)-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one
CID 22124642
8-(2-methylcyclohexyl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375231

Frequently Asked Questions

What is the IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 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) is 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)nc2n1C1CC2CCC1C2.
What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PETCVZZPKYJZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c34-15-1-2-19-11-13-32(14-12-19)24-8-6-23(7-9-24)30-28-29-18-22-5-10-26(35)33(27(22)31-28)25-17-20-3-4-21(25)16-20/h5-10,18-21,25,34H,1-4,11-17H2,(H,29,30,31).
What are the key properties of 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one?
8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 473.62 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).