(7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C18H21F3N8O — CID 146194799

IUPAC(7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Nc3cc(C(F)(F)F)ncn3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C18H21F3N8O/c1-8-14-15(29(3)9(2)16(30)27-14)28-17(24-8)26-11-4-10(5-11)25-13-6-12(18(19,20)21)22-7-23-13/h6-7,9-11H,4-5H2,1-3H3,(H,27,30)(H,22,23,25)(H,24,26,28)/t9-,10?,11?/m0/s1
InChIKeyKAONQIGXSMZTQG-WHXUTIOJSA-N
MW422.42 g/mol
LogP2.43
Rot. Bonds4

About (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194799) has the molecular formula C18H21F3N8O and a molecular weight of 422.42 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194799
Molecular FormulaC18H21F3N8O
Molecular Weight422.42 g/mol
Exact Mass422.18
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Nc3cc(C(F)(F)F)ncn3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C18H21F3N8O/c1-8-14-15(29(3)9(2)16(30)27-14)28-17(24-8)26-11-4-10(5-11)25-13-6-12(18(19,20)21)22-7-23-13/h6-7,9-11H,4-5H2,1-3H3,(H,27,30)(H,22,23,25)(H,24,26,28)/t9-,10?,11?/m0/s1
InChIKeyKAONQIGXSMZTQG-WHXUTIOJSA-N
XLogP2.43
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194799) is (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Nc3cc(C(F)(F)F)ncn3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is KAONQIGXSMZTQG-WHXUTIOJSA-N. The full InChI is InChI=1S/C18H21F3N8O/c1-8-14-15(29(3)9(2)16(30)27-14)28-17(24-8)26-11-4-10(5-11)25-13-6-12(18(19,20)21)22-7-23-13/h6-7,9-11H,4-5H2,1-3H3,(H,27,30)(H,22,23,25)(H,24,26,28)/t9-,10?,11?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 422.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).