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

C21H26F3N7O2 — CID 146194890

IUPAC4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(COc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H26F3N7O2/c1-10(2)16-18(32)29-15-11(3)27-20(30-17(15)31(16)4)28-13-5-12(6-13)9-33-14-7-25-19(26-8-14)21(22,23)24/h7-8,10,12-13,16H,5-6,9H2,1-4H3,(H,29,32)(H,27,28,30)
InChIKeyBHBAOIJYBHYESF-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.28
Rot. Bonds6

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

4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194890) has the molecular formula C21H26F3N7O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194890
Molecular FormulaC21H26F3N7O2
Molecular Weight465.48 g/mol
Exact Mass465.21
IUPAC Name4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(COc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H26F3N7O2/c1-10(2)16-18(32)29-15-11(3)27-20(30-17(15)31(16)4)28-13-5-12(6-13)9-33-14-7-25-19(26-8-14)21(22,23)24/h7-8,10,12-13,16H,5-6,9H2,1-4H3,(H,29,32)(H,27,28,30)
InChIKeyBHBAOIJYBHYESF-UHFFFAOYSA-N
XLogP3.28
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194890) is 4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(COc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is BHBAOIJYBHYESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O2/c1-10(2)16-18(32)29-15-11(3)27-20(30-17(15)31(16)4)28-13-5-12(6-13)9-33-14-7-25-19(26-8-14)21(22,23)24/h7-8,10,12-13,16H,5-6,9H2,1-4H3,(H,29,32)(H,27,28,30).
What are the key properties of 4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 465.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 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-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).