4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one

C21H24F3N7O2 — CID 146194931

IUPAC4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)c3ccc(C(F)(F)F)nc3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H24F3N7O2/c1-10(2)16-18(32)28-15-11(3)26-20(29-17(15)30(16)4)27-13-8-31(9-13)19(33)12-5-6-14(25-7-12)21(22,23)24/h5-7,10,13,16H,8-9H2,1-4H3,(H,28,32)(H,26,27,29)
InChIKeyWXLGMCNRNBLZLE-UHFFFAOYSA-N
MW463.46 g/mol
LogP2.55
Rot. Bonds4

About 4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one

4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194931) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194931
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)c3ccc(C(F)(F)F)nc3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H24F3N7O2/c1-10(2)16-18(32)28-15-11(3)26-20(29-17(15)30(16)4)27-13-8-31(9-13)19(33)12-5-6-14(25-7-12)21(22,23)24/h5-7,10,13,16H,8-9H2,1-4H3,(H,28,32)(H,26,27,29)
InChIKeyWXLGMCNRNBLZLE-UHFFFAOYSA-N
XLogP2.55
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one (CID 146194931) is 4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CN(C(=O)c3ccc(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-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is WXLGMCNRNBLZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-10(2)16-18(32)28-15-11(3)26-20(29-17(15)30(16)4)27-13-8-31(9-13)19(33)12-5-6-14(25-7-12)21(22,23)24/h5-7,10,13,16H,8-9H2,1-4H3,(H,28,32)(H,26,27,29).
What are the key properties of 4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 463.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).