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

C22H26F2N6O2 — CID 146194751

IUPAC2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)Cc3ccc(F)cc3F)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C22H26F2N6O2/c1-11(2)19-21(32)27-18-12(3)25-22(28-20(18)29(19)4)26-15-9-30(10-15)17(31)7-13-5-6-14(23)8-16(13)24/h5-6,8,11,15,19H,7,9-10H2,1-4H3,(H,27,32)(H,25,26,28)
InChIKeyZBKUUAWZFMXQME-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.34
Rot. Bonds5

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

2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146194751) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146194751
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)Cc3ccc(F)cc3F)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C22H26F2N6O2/c1-11(2)19-21(32)27-18-12(3)25-22(28-20(18)29(19)4)26-15-9-30(10-15)17(31)7-13-5-6-14(23)8-16(13)24/h5-6,8,11,15,19H,7,9-10H2,1-4H3,(H,27,32)(H,25,26,28)
InChIKeyZBKUUAWZFMXQME-UHFFFAOYSA-N
XLogP2.34
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202331
2-(4-fluorophenyl)-1-[3-[[(7S)-6-hydroxy-4,8-dimethyl-7-propan-2-yl-6,7-dihydro-5H-pteridin-2-yl]amino]azetidin-1-yl]ethanone
CID 170362788
4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202905
(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)-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
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
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194411
1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202728
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)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 148501173
(7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194994
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of 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) is 2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NC2CN(C(=O)Cc3ccc(F)cc3F)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is ZBKUUAWZFMXQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-11(2)19-21(32)27-18-12(3)25-22(28-20(18)29(19)4)26-15-9-30(10-15)17(31)7-13-5-6-14(23)8-16(13)24/h5-6,8,11,15,19H,7,9-10H2,1-4H3,(H,27,32)(H,25,26,28).
What are the key properties of 2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 444.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).