[1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium

C25H36F3N10O+ — CID 143119022

About [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium

[1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium (PubChem CID 143119022) has the molecular formula C25H36F3N10O+ and a molecular weight of 549.63 g/mol. Its IUPAC name is [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium.

Molecular Properties

• Compound Name: [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium
• PubChem CID: 143119022
• Molecular Formula: C25H36F3N10O+
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.30
• IUPAC Name: [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium
• SMILES: [NH2+]=C(CN1CCCCC1)c1nc(N2CCNC3(CC3)C2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
• InChI: InChI=1S/C25H35F3N10O/c26-25(27,28)16-39-13-9-31-21-20(18(29)14-37-10-2-1-3-11-37)35-23(38-12-8-33-24(15-38)5-6-24)36-22(21)34-19-4-7-30-17-32-19/h4,7,17,29,31,33H,1-3,5-6,8-16H2,(H,30,32,34,35,36)/p+1
• InChIKey: RLUPVVJIIBBLMP-UHFFFAOYSA-O
• XLogP: 0.98
• TPSA: 128.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium?

The IUPAC name of [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium (CID 143119022) is [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium.

What is the SMILES notation for [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium?

The canonical SMILES for [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium is [NH2+]=C(CN1CCCCC1)c1nc(N2CCNC3(CC3)C2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F.

What is the InChIKey of [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium?

The InChIKey is RLUPVVJIIBBLMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H35F3N10O/c26-25(27,28)16-39-13-9-31-21-20(18(29)14-37-10-2-1-3-11-37)35-23(38-12-8-33-24(15-38)5-6-24)36-22(21)34-19-4-7-30-17-32-19/h4,7,17,29,31,33H,1-3,5-6,8-16H2,(H,30,32,34,35,36)/p+1.

What are the key properties of [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium?

[1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium has a molecular weight of 549.63 g/mol, XLogP of 0.98, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(4,7-diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium is sourced from PubChem (CID 143119022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).