4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one

C21H27F3N8O — CID 146193970

About 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one

4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146193970) has the molecular formula C21H27F3N8O and a molecular weight of 464.50 g/mol. Its IUPAC name is 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one
• PubChem CID: 146193970
• Molecular Formula: C21H27F3N8O
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.23
• IUPAC Name: 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one
• SMILES: Cc1nc(N[C@@H]2CC[C@H](Nc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)C(C(C)C)N2C
• InChI: InChI=1S/C21H27F3N8O/c1-10(2)17-19(33)30-16-11(3)27-20(31-18(16)32(17)4)29-13-6-5-12(7-13)28-15-9-25-14(8-26-15)21(22,23)24/h8-10,12-13,17H,5-7H2,1-4H3,(H,26,28)(H,30,33)(H,27,29,31)/t12-,13+,17?/m0/s1
• InChIKey: VUYNDLXVUPTPTC-YORJJWTOSA-N
• XLogP: 3.45
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• 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	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one?

The IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one (CID 146193970) is 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one.

What is the SMILES notation for 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one?

The canonical SMILES for 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(N[C@@H]2CC[C@H](Nc3cnc(C(F)(F)F)cn3)C2)nc2c1NC(=O)C(C(C)C)N2C.

What is the InChIKey of 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one?

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

What are the key properties of 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one?

4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 464.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dimethyl-7-propan-2-yl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146193970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).