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

C18H21F3N8O — CID 146202664

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

4,8-dimethyl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146202664) has the molecular formula C18H21F3N8O and a molecular weight of 422.42 g/mol. Its IUPAC name is 4,8-dimethyl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

• Compound Name: 4,8-dimethyl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one
• PubChem CID: 146202664
• Molecular Formula: C18H21F3N8O
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.18
• IUPAC Name: 4,8-dimethyl-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)CN2C
• InChI: InChI=1S/C18H21F3N8O/c1-9-15-16(29(2)8-14(30)27-15)28-17(24-9)26-11-4-3-10(5-11)25-13-7-22-12(6-23-13)18(19,20)21/h6-7,10-11H,3-5,8H2,1-2H3,(H,23,25)(H,27,30)(H,24,26,28)/t10-,11+/m0/s1
• InChIKey: DARAEFMORQMSKC-WDEREUQCSA-N
• XLogP: 2.43
• TPSA: 107.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4,8-dimethyl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one (CID 146202664) is 4,8-dimethyl-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-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one?

The canonical SMILES for 4,8-dimethyl-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)CN2C.

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

The InChIKey is DARAEFMORQMSKC-WDEREUQCSA-N. The full InChI is InChI=1S/C18H21F3N8O/c1-9-15-16(29(2)8-14(30)27-15)28-17(24-9)26-11-4-3-10(5-11)25-13-7-22-12(6-23-13)18(19,20)21/h6-7,10-11H,3-5,8H2,1-2H3,(H,23,25)(H,27,30)(H,24,26,28)/t10-,11+/m0/s1.

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

4,8-dimethyl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 422.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dimethyl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).