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

C20H23F3N6O2S — CID 146203015

IUPAC4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)c3ccc(C(F)(F)F)s3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C20H23F3N6O2S/c1-9(2)15-17(30)26-14-10(3)24-19(27-16(14)28(15)4)25-11-7-29(8-11)18(31)12-5-6-13(32-12)20(21,22)23/h5-6,9,11,15H,7-8H2,1-4H3,(H,26,30)(H,24,25,27)
InChIKeyITHNVGOYVCCAJO-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.21
Rot. Bonds4

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

4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146203015) has the molecular formula C20H23F3N6O2S and a molecular weight of 468.51 g/mol. Its IUPAC name is 4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
PubChem CID146203015
Molecular FormulaC20H23F3N6O2S
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC Name4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)c3ccc(C(F)(F)F)s3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C20H23F3N6O2S/c1-9(2)15-17(30)26-14-10(3)24-19(27-16(14)28(15)4)25-11-7-29(8-11)18(31)12-5-6-13(32-12)20(21,22)23/h5-6,9,11,15H,7-8H2,1-4H3,(H,26,30)(H,24,25,27)
InChIKeyITHNVGOYVCCAJO-UHFFFAOYSA-N
XLogP3.21
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194751
(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 146195001
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194411
(7S)-2-[[1-[(E)-3-amino-4,4,4-trifluoro-2-(methyliminomethyl)but-2-enoyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 153355701
4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202331
4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194316
(7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202330
N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 153444619
tert-butyl N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]carbamate
CID 150340735
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 153444500
4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146203365

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of 4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one (CID 146203015) is 4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-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-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CN(C(=O)c3ccc(C(F)(F)F)s3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is ITHNVGOYVCCAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2S/c1-9(2)15-17(30)26-14-10(3)24-19(27-16(14)28(15)4)25-11-7-29(8-11)18(31)12-5-6-13(32-12)20(21,22)23/h5-6,9,11,15H,7-8H2,1-4H3,(H,26,30)(H,24,25,27).
What are the key properties of 4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one?
4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 468.51 g/mol, XLogP of 3.21, 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-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146203015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).