2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine

C24H25F2N7 — CID 166015397

About 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine

2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 166015397) has the molecular formula C24H25F2N7 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 166015397
• Molecular Formula: C24H25F2N7
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.21
• IUPAC Name: 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine
• SMILES: C#CC1(c2cc(Nc3nc(NC(C)(C)C)nc(-c4cccc(C(C)(F)F)n4)n3)ccn2)CC1
• InChI: InChI=1S/C24H25F2N7/c1-6-24(11-12-24)18-14-15(10-13-27-18)28-20-30-19(31-21(32-20)33-22(2,3)4)16-8-7-9-17(29-16)23(5,25)26/h1,7-10,13-14H,11-12H2,2-5H3,(H2,27,28,30,31,32,33)
• InChIKey: LUQKZKWXEAPBFG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 88.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 166015397) is 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine is C#CC1(c2cc(Nc3nc(NC(C)(C)C)nc(-c4cccc(C(C)(F)F)n4)n3)ccn2)CC1.

What is the InChIKey of 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is LUQKZKWXEAPBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7/c1-6-24(11-12-24)18-14-15(10-13-27-18)28-20-30-19(31-21(32-20)33-22(2,3)4)16-8-7-9-17(29-16)23(5,25)26/h1,7-10,13-14H,11-12H2,2-5H3,(H2,27,28,30,31,32,33).

What are the key properties of 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine?

2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 449.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-6-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-N-[2-(1-ethynylcyclopropyl)-4-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 166015397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).