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

C19H21F3N6O2 — CID 146195262

IUPAC(7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Oc3ccnc(C(F)(F)F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H21F3N6O2/c1-9-15-16(28(3)10(2)17(29)26-15)27-18(24-9)25-11-6-13(7-11)30-12-4-5-23-14(8-12)19(20,21)22/h4-5,8,10-11,13H,6-7H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11?,13?/m0/s1
InChIKeyZJYDBFUWMIBVIX-ZBOXLXRLSA-N
MW422.41 g/mol
LogP3.00
Rot. Bonds4

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

(7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146195262) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146195262
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Oc3ccnc(C(F)(F)F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C19H21F3N6O2/c1-9-15-16(28(3)10(2)17(29)26-15)27-18(24-9)25-11-6-13(7-11)30-12-4-5-23-14(8-12)19(20,21)22/h4-5,8,10-11,13H,6-7H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11?,13?/m0/s1
InChIKeyZJYDBFUWMIBVIX-ZBOXLXRLSA-N
XLogP3.00
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146195262) is (7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Oc3ccnc(C(F)(F)F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is ZJYDBFUWMIBVIX-ZBOXLXRLSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-9-15-16(28(3)10(2)17(29)26-15)27-18(24-9)25-11-6-13(7-11)30-12-4-5-23-14(8-12)19(20,21)22/h4-5,8,10-11,13H,6-7H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11?,13?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 422.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).