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

C19H25F3N8O — CID 146203365

IUPAC4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Cn3cnc(C(F)(F)F)n3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C19H25F3N8O/c1-9(2)14-16(31)26-13-10(3)24-18(27-15(13)29(14)4)25-12-5-11(6-12)7-30-8-23-17(28-30)19(20,21)22/h8-9,11-12,14H,5-7H2,1-4H3,(H,26,31)(H,24,25,27)
InChIKeyPPVMJBVRYSZPAY-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.70
Rot. Bonds5

About 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

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 (PubChem CID 146203365) has the molecular formula C19H25F3N8O and a molecular weight of 438.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146203365
Molecular FormulaC19H25F3N8O
Molecular Weight438.46 g/mol
Exact Mass438.21
IUPAC Name4,8-dimethyl-7-propan-2-yl-2-[[3-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Cn3cnc(C(F)(F)F)n3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C19H25F3N8O/c1-9(2)14-16(31)26-13-10(3)24-18(27-15(13)29(14)4)25-12-5-11(6-12)7-30-8-23-17(28-30)19(20,21)22/h8-9,11-12,14H,5-7H2,1-4H3,(H,26,31)(H,24,25,27)
InChIKeyPPVMJBVRYSZPAY-UHFFFAOYSA-N
XLogP2.70
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146203187
(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)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194994
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[5-(trifluoromethyl)pyrazin-2-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one;methane;sulfane
CID 158055743
(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 146195001
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-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202905
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-2-(methylamino)-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166645151
3-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]methoxy]pyridine-2-carbonitrile
CID 175987430
tert-butyl N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]carbamate
CID 150340735

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(NC2CC(Cn3cnc(C(F)(F)F)n3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 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?
The InChIKey is PPVMJBVRYSZPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N8O/c1-9(2)14-16(31)26-13-10(3)24-18(27-15(13)29(14)4)25-12-5-11(6-12)7-30-8-23-17(28-30)19(20,21)22/h8-9,11-12,14H,5-7H2,1-4H3,(H,26,31)(H,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 438.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146203365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).