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

C20H23F3N6O2 — CID 176855005

IUPAC(7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(OCc3cc(C(F)(F)F)ccn3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H23F3N6O2/c1-10-16-17(29(3)11(2)18(30)27-16)28-19(25-10)26-13-7-15(8-13)31-9-14-6-12(4-5-24-14)20(21,22)23/h4-6,11,13,15H,7-9H2,1-3H3,(H,27,30)(H,25,26,28)/t11-,13?,15?/m0/s1
InChIKeyPFNKRRMUPDOAMK-ZOODHJKOSA-N
MW436.44 g/mol
LogP3.14
Rot. Bonds5

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

(7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 176855005) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID176855005
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(OCc3cc(C(F)(F)F)ccn3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H23F3N6O2/c1-10-16-17(29(3)11(2)18(30)27-16)28-19(25-10)26-13-7-15(8-13)31-9-14-6-12(4-5-24-14)20(21,22)23/h4-6,11,13,15H,7-9H2,1-3H3,(H,27,30)(H,25,26,28)/t11-,13?,15?/m0/s1
InChIKeyPFNKRRMUPDOAMK-ZOODHJKOSA-N
XLogP3.14
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.14
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-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 176855005) is (7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(OCc3cc(C(F)(F)F)ccn3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is PFNKRRMUPDOAMK-ZOODHJKOSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-10-16-17(29(3)11(2)18(30)27-16)28-19(25-10)26-13-7-15(8-13)31-9-14-6-12(4-5-24-14)20(21,22)23/h4-6,11,13,15H,7-9H2,1-3H3,(H,27,30)(H,25,26,28)/t11-,13?,15?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 436.44 g/mol, XLogP of 3.14, 5 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-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 176855005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).