3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine

C27H36FN9O — CID 66846448

About 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine

3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 66846448) has the molecular formula C27H36FN9O and a molecular weight of 521.65 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 66846448
• Molecular Formula: C27H36FN9O
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.30
• IUPAC Name: 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)c(F)c2)nn1-c1ncc2c(n1)CCCCCC2
• InChI: InChI=1S/C27H36FN9O/c28-22-17-20(7-8-24(22)36-11-9-21(10-12-36)35-13-15-38-16-14-35)31-26-33-25(29)37(34-26)27-30-18-19-5-3-1-2-4-6-23(19)32-27/h7-8,17-18,21H,1-6,9-16H2,(H3,29,31,33,34)
• InChIKey: SGFHMXVWGVNXNN-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 110.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine (CID 66846448) is 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)c(F)c2)nn1-c1ncc2c(n1)CCCCCC2.

What is the InChIKey of 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is SGFHMXVWGVNXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN9O/c28-22-17-20(7-8-24(22)36-11-9-21(10-12-36)35-13-15-38-16-14-35)31-26-33-25(29)37(34-26)27-30-18-19-5-3-1-2-4-6-23(19)32-27/h7-8,17-18,21H,1-6,9-16H2,(H3,29,31,33,34).

What are the key properties of 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 521.65 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-fluoro-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-1-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66846448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).