6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine

C25H23F3N6O — CID 157044401

IUPAC6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine
SMILESCc1cc([C@@H]2C[C@@H](c3nc(-c4ccc(C(F)(F)F)nc4)c4nc(C)c(C)nc4n3)CCO2)ccn1
InChIInChI=1S/C25H23F3N6O/c1-13-10-16(6-8-29-13)19-11-17(7-9-35-19)23-33-21(18-4-5-20(30-12-18)25(26,27)28)22-24(34-23)32-15(3)14(2)31-22/h4-6,8,10,12,17,19H,7,9,11H2,1-3H3/t17-,19-/m0/s1
InChIKeyRNXXBAVCYUTCIU-HKUYNNGSSA-N
MW480.49 g/mol
LogP5.46
Rot. Bonds3

About 6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine

6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine (PubChem CID 157044401) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine.

Molecular Properties

Compound Name6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine
PubChem CID157044401
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine
SMILESCc1cc([C@@H]2C[C@@H](c3nc(-c4ccc(C(F)(F)F)nc4)c4nc(C)c(C)nc4n3)CCO2)ccn1
InChIInChI=1S/C25H23F3N6O/c1-13-10-16(6-8-29-13)19-11-17(7-9-35-19)23-33-21(18-4-5-20(30-12-18)25(26,27)28)22-24(34-23)32-15(3)14(2)31-22/h4-6,8,10,12,17,19H,7,9,11H2,1-3H3/t17-,19-/m0/s1
InChIKeyRNXXBAVCYUTCIU-HKUYNNGSSA-N
XLogP5.46
TPSA86.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine?
The IUPAC name of 6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine (CID 157044401) is 6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine.
What is the SMILES notation for 6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine?
The canonical SMILES for 6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine is Cc1cc([C@@H]2C[C@@H](c3nc(-c4ccc(C(F)(F)F)nc4)c4nc(C)c(C)nc4n3)CCO2)ccn1.
What is the InChIKey of 6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine?
The InChIKey is RNXXBAVCYUTCIU-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-13-10-16(6-8-29-13)19-11-17(7-9-35-19)23-33-21(18-4-5-20(30-12-18)25(26,27)28)22-24(34-23)32-15(3)14(2)31-22/h4-6,8,10,12,17,19H,7,9,11H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of 6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine?
6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine has a molecular weight of 480.49 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]pteridine is sourced from PubChem (CID 157044401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).