8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C29H41N7O2 — CID 68859625

IUPAC8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1NCc2cnc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)cc3)nc2N1C1CCCC1
InChIInChI=1S/C29H41N7O2/c37-29-31-21-23-20-30-28(33-27(23)36(29)26-5-1-2-6-26)32-24-7-9-25(10-8-24)35-14-11-22(12-15-35)4-3-13-34-16-18-38-19-17-34/h7-10,20,22,26H,1-6,11-19,21H2,(H,31,37)(H,30,32,33)
InChIKeyUPIGERJRWODEQL-UHFFFAOYSA-N
MW519.69 g/mol
LogP4.52
Rot. Bonds8

About 8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 68859625) has the molecular formula C29H41N7O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID68859625
Molecular FormulaC29H41N7O2
Molecular Weight519.69 g/mol
Exact Mass519.33
IUPAC Name8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1NCc2cnc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)cc3)nc2N1C1CCCC1
InChIInChI=1S/C29H41N7O2/c37-29-31-21-23-20-30-28(33-27(23)36(29)26-5-1-2-6-26)32-24-7-9-25(10-8-24)35-14-11-22(12-15-35)4-3-13-34-16-18-38-19-17-34/h7-10,20,22,26H,1-6,11-19,21H2,(H,31,37)(H,30,32,33)
InChIKeyUPIGERJRWODEQL-UHFFFAOYSA-N
XLogP4.52
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.52
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-(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-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130
8-ethyl-6-methyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10141231
6-fluoro-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 69380095
1-cyclohexyl-3-fluoro-7-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one
CID 22124588
2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 10281305
1-cyclopentyl-2-ethyl-4-methyl-7-(4-morpholin-4-ylanilino)pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69187487
8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 175313511
11-cyclopentyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5,6,7,8-tetrahydropyrimido[4,5-e][1,4]diazonine-9,10-dione
CID 154974412
1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one
CID 59686676
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
1-cyclopentyl-N-(4-morpholin-4-ylphenyl)-2,2-dioxopyrimido[4,5-c]thiazin-7-amine
CID 10127168

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 68859625) is 8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is O=C1NCc2cnc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)cc3)nc2N1C1CCCC1.
What is the InChIKey of 8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is UPIGERJRWODEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O2/c37-29-31-21-23-20-30-28(33-27(23)36(29)26-5-1-2-6-26)32-24-7-9-25(10-8-24)35-14-11-22(12-15-35)4-3-13-34-16-18-38-19-17-34/h7-10,20,22,26H,1-6,11-19,21H2,(H,31,37)(H,30,32,33).
What are the key properties of 8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 519.69 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 68859625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).