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

C21H27F3N8O — CID 146194180

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

(7S)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146194180) has the molecular formula C21H27F3N8O and a molecular weight of 464.50 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: (7S)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
• PubChem CID: 146194180
• Molecular Formula: C21H27F3N8O
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.23
• IUPAC Name: (7S)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
• SMILES: Cc1nc(NC2CC(N(C)c3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
• InChI: InChI=1S/C21H27F3N8O/c1-10(2)17-19(33)29-16-11(3)27-20(30-18(16)32(17)5)28-12-6-13(7-12)31(4)15-9-25-14(8-26-15)21(22,23)24/h8-10,12-13,17H,6-7H2,1-5H3,(H,29,33)(H,27,28,30)/t12?,13?,17-/m0/s1
• InChIKey: HPSCTEFOROTIDV-FVKWTLKZSA-N
• XLogP: 3.09
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146194180) is (7S)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.

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

The canonical SMILES for (7S)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(N(C)c3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.

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

The InChIKey is HPSCTEFOROTIDV-FVKWTLKZSA-N. The full InChI is InChI=1S/C21H27F3N8O/c1-10(2)17-19(33)29-16-11(3)27-20(30-18(16)32(17)5)28-12-6-13(7-12)31(4)15-9-25-14(8-26-15)21(22,23)24/h8-10,12-13,17H,6-7H2,1-5H3,(H,29,33)(H,27,28,30)/t12?,13?,17-/m0/s1.

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

(7S)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 464.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).