4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

C23H29F3N6O — CID 146202905

About 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146202905) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
• PubChem CID: 146202905
• Molecular Formula: C23H29F3N6O
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.24
• IUPAC Name: 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
• SMILES: Cc1nc(NC2CC(N(C)Cc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)C(C(C)C)N2C
• InChI: InChI=1S/C23H29F3N6O/c1-11(2)20-22(33)29-19-12(3)27-23(30-21(19)32(20)5)28-14-8-15(9-14)31(4)10-13-6-16(24)18(26)17(25)7-13/h6-7,11,14-15,20H,8-10H2,1-5H3,(H,29,33)(H,27,28,30)
• InChIKey: XHHKTMPGMHJROQ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?

The IUPAC name of 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146202905) is 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.

What is the SMILES notation for 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?

The canonical SMILES for 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(N(C)Cc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)C(C(C)C)N2C.

What is the InChIKey of 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?

The InChIKey is XHHKTMPGMHJROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-11(2)20-22(33)29-19-12(3)27-23(30-21(19)32(20)5)28-14-8-15(9-14)31(4)10-13-6-16(24)18(26)17(25)7-13/h6-7,11,14-15,20H,8-10H2,1-5H3,(H,29,33)(H,27,28,30).

What are the key properties of 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?

4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 462.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).