(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one

C20H26F3N7O — CID 161010297

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CC(Cn3cnc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H26F3N7O/c1-10(2)16-18(31)27-15-11(3)25-14(26-17(15)29(16)4)7-12-5-13(6-12)8-30-9-24-19(28-30)20(21,22)23/h9-10,12-13,16H,5-8H2,1-4H3,(H,27,31)/t12?,13?,16-/m0/s1
InChIKeyJMAWCMAXMPKZMT-ZUEPYMLJSA-N
MW437.47 g/mol
LogP3.08
Rot. Bonds5

About (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 161010297) has the molecular formula C20H26F3N7O and a molecular weight of 437.47 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID161010297
Molecular FormulaC20H26F3N7O
Molecular Weight437.47 g/mol
Exact Mass437.22
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CC(Cn3cnc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H26F3N7O/c1-10(2)16-18(31)27-15-11(3)25-14(26-17(15)29(16)4)7-12-5-13(6-12)8-30-9-24-19(28-30)20(21,22)23/h9-10,12-13,16H,5-8H2,1-4H3,(H,27,31)/t12?,13?,16-/m0/s1
InChIKeyJMAWCMAXMPKZMT-ZUEPYMLJSA-N
XLogP3.08
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one (CID 161010297) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one is Cc1nc(CC2CC(Cn3cnc(C(F)(F)F)n3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is JMAWCMAXMPKZMT-ZUEPYMLJSA-N. The full InChI is InChI=1S/C20H26F3N7O/c1-10(2)16-18(31)27-15-11(3)25-14(26-17(15)29(16)4)7-12-5-13(6-12)8-30-9-24-19(28-30)20(21,22)23/h9-10,12-13,16H,5-8H2,1-4H3,(H,27,31)/t12?,13?,16-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 437.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 161010297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).