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

C31H43N7O2 — CID 68859631

About 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

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 (PubChem CID 68859631) has the molecular formula C31H43N7O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68859631
• Molecular Formula: C31H43N7O2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.35
• IUPAC Name: 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
• SMILES: O=C1NCc2cnc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)cc3)nc2N1C1CC2CCC1C2
• InChI: InChI=1S/C31H43N7O2/c39-31-33-21-25-20-32-30(35-29(25)38(31)28-19-23-3-4-24(28)18-23)34-26-5-7-27(8-6-26)37-12-9-22(10-13-37)2-1-11-36-14-16-40-17-15-36/h5-8,20,22-24,28H,1-4,9-19,21H2,(H,33,39)(H,32,34,35)
• InChIKey: BLIXAOCXGZEAKH-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1NCc2cnc(Nc3ccc(N4CCC(CCCN5CCOCC5)CC4)cc3)nc2N1C1CC2CCC1C2.

What is the InChIKey of 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?

The InChIKey is BLIXAOCXGZEAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O2/c39-31-33-21-25-20-32-30(35-29(25)38(31)28-19-23-3-4-24(28)18-23)34-26-5-7-27(8-6-26)37-12-9-22(10-13-37)2-1-11-36-14-16-40-17-15-36/h5-8,20,22-24,28H,1-4,9-19,21H2,(H,33,39)(H,32,34,35).

What are the key properties of 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?

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 has a molecular weight of 545.73 g/mol, XLogP of 4.77, 8 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-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 68859631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).