4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C18H20F3N7O — CID 153355598

IUPAC4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Nc3ccc(C(F)(F)F)cn3)C2)nc2c1NC(=O)CN2C
InChIInChI=1S/C18H20F3N7O/c1-9-15-16(28(2)8-14(29)26-15)27-17(23-9)25-12-5-11(6-12)24-13-4-3-10(7-22-13)18(19,20)21/h3-4,7,11-12H,5-6,8H2,1-2H3,(H,22,24)(H,26,29)(H,23,25,27)
InChIKeyPVYBNOKXCMSLAX-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.64
Rot. Bonds4

About 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one

4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 153355598) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID153355598
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Nc3ccc(C(F)(F)F)cn3)C2)nc2c1NC(=O)CN2C
InChIInChI=1S/C18H20F3N7O/c1-9-15-16(28(2)8-14(29)26-15)27-17(23-9)25-12-5-11(6-12)24-13-4-3-10(7-22-13)18(19,20)21/h3-4,7,11-12H,5-6,8H2,1-2H3,(H,22,24)(H,26,29)(H,23,25,27)
InChIKeyPVYBNOKXCMSLAX-UHFFFAOYSA-N
XLogP2.64
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one with MolForge

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Related Compounds

4,8-dimethyl-2-[[(1R,3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]amino]-5,7-dihydropteridin-6-one
CID 146202664
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194411
4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one;propane
CID 153355594
4,8-dimethyl-2-[[3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one;ethane
CID 153355771
4,8-dimethyl-2-[[1-(oxolane-2-carbonyl)azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
CID 153355787
(7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194799
N-[(3R,5R)-3,5-dimethylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 97030726
4,5,8-trimethyl-2-[[3-[4-(trifluoromethyl)phenyl]sulfanylcyclobutyl]amino]-7H-pteridin-6-one
CID 153355507
N-(3-methoxycyclobutyl)-5-(trifluoromethyl)pyridin-2-amine
CID 104576703
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
4,8-dimethyl-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]-5,7-dihydropteridin-6-one
CID 146202589
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 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 153355598) is 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Nc3ccc(C(F)(F)F)cn3)C2)nc2c1NC(=O)CN2C.
What is the InChIKey of 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is PVYBNOKXCMSLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-9-15-16(28(2)8-14(29)26-15)27-17(23-9)25-12-5-11(6-12)24-13-4-3-10(7-22-13)18(19,20)21/h3-4,7,11-12H,5-6,8H2,1-2H3,(H,22,24)(H,26,29)(H,23,25,27).
What are the key properties of 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 407.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 153355598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).