[2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium

C17H25F2N8+ — CID 163937688

About [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium

[2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium (PubChem CID 163937688) has the molecular formula C17H25F2N8+ and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium.

Molecular Properties

• Compound Name: [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium
• PubChem CID: 163937688
• Molecular Formula: C17H25F2N8+
• Molecular Weight: 379.44 g/mol
• Exact Mass: 379.22
• IUPAC Name: [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium
• SMILES: Cn1nncc1CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1C=[NH2+]
• InChI: InChI=1S/C17H24F2N8/c1-16(2,3)15-23-13(21-8-11-9-22-25-26(11)4)12(7-20)14(24-15)27-6-5-17(18,19)10-27/h7,9,20H,5-6,8,10H2,1-4H3,(H,21,23,24)/p+1
• InChIKey: ROFGFJPKDCUONR-UHFFFAOYSA-O
• XLogP: 0.54
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.44
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium?

The IUPAC name of [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium (CID 163937688) is [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium.

What is the SMILES notation for [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium?

The canonical SMILES for [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium is Cn1nncc1CNc1nc(C(C)(C)C)nc(N2CCC(F)(F)C2)c1C=[NH2+].

What is the InChIKey of [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium?

The InChIKey is ROFGFJPKDCUONR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24F2N8/c1-16(2,3)15-23-13(21-8-11-9-22-25-26(11)4)12(7-20)14(24-15)27-6-5-17(18,19)10-27/h7,9,20H,5-6,8,10H2,1-4H3,(H,21,23,24)/p+1.

What are the key properties of [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium?

[2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium has a molecular weight of 379.44 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-6-[(3-methyltriazol-4-yl)methylamino]pyrimidin-5-yl]methylideneazanium is sourced from PubChem (CID 163937688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).