(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

C16H23F3N6O3 — CID 146195001

IUPAC(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(NC2CNC2)nc2c1NC(=O)C(C(C)C)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N6O.C2HF3O2/c1-7(2)11-13(21)18-10-8(3)16-14(17-9-5-15-6-9)19-12(10)20(11)4;3-2(4,5)1(6)7/h7,9,11,15H,5-6H2,1-4H3,(H,18,21)(H,16,17,19);(H,6,7)
InChIKeyZYBHDVMSMYVKEE-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.21
Rot. Bonds3

About (7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 146195001) has the molecular formula C16H23F3N6O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is (7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID146195001
Molecular FormulaC16H23F3N6O3
Molecular Weight404.39 g/mol
Exact Mass404.18
IUPAC Name(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(NC2CNC2)nc2c1NC(=O)C(C(C)C)N2C.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N6O.C2HF3O2/c1-7(2)11-13(21)18-10-8(3)16-14(17-9-5-15-6-9)19-12(10)20(11)4;3-2(4,5)1(6)7/h7,9,11,15H,5-6H2,1-4H3,(H,18,21)(H,16,17,19);(H,6,7)
InChIKeyZYBHDVMSMYVKEE-UHFFFAOYSA-N
XLogP1.21
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-4,8-dimethyl-2-(methylamino)-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166645151
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-[[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-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146203015
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
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
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
(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-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202331
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
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

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 146195001) is (7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is Cc1nc(NC2CNC2)nc2c1NC(=O)C(C(C)C)N2C.O=C(O)C(F)(F)F.
What is the InChIKey of (7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZYBHDVMSMYVKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O.C2HF3O2/c1-7(2)11-13(21)18-10-8(3)16-14(17-9-5-15-6-9)19-12(10)20(11)4;3-2(4,5)1(6)7/h7,9,11,15H,5-6H2,1-4H3,(H,18,21)(H,16,17,19);(H,6,7).
What are the key properties of (7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.21, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146195001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).