(2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine

C21H22F3N7O — CID 157045843

IUPAC(2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine
SMILESCc1cc([C@H]2CN(c3nc(C4CC(C(F)(F)F)C4)c4ncc(C)nc4n3)CCO2)cnn1
InChIInChI=1S/C21H22F3N7O/c1-11-5-14(9-26-30-11)16-10-31(3-4-32-16)20-28-17(13-6-15(7-13)21(22,23)24)18-19(29-20)27-12(2)8-25-18/h5,8-9,13,15-16H,3-4,6-7,10H2,1-2H3/t13?,15?,16-/m1/s1
InChIKeyABCUINSFRNYTCH-AVVWSFFYSA-N
MW445.45 g/mol
LogP3.46
Rot. Bonds3

About (2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine

(2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine (PubChem CID 157045843) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is (2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine.

Molecular Properties

Compound Name(2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine
PubChem CID157045843
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name(2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine
SMILESCc1cc([C@H]2CN(c3nc(C4CC(C(F)(F)F)C4)c4ncc(C)nc4n3)CCO2)cnn1
InChIInChI=1S/C21H22F3N7O/c1-11-5-14(9-26-30-11)16-10-31(3-4-32-16)20-28-17(13-6-15(7-13)21(22,23)24)18-19(29-20)27-12(2)8-25-18/h5,8-9,13,15-16H,3-4,6-7,10H2,1-2H3/t13?,15?,16-/m1/s1
InChIKeyABCUINSFRNYTCH-AVVWSFFYSA-N
XLogP3.46
TPSA89.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine?
The IUPAC name of (2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine (CID 157045843) is (2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine.
What is the SMILES notation for (2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine?
The canonical SMILES for (2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine is Cc1cc([C@H]2CN(c3nc(C4CC(C(F)(F)F)C4)c4ncc(C)nc4n3)CCO2)cnn1.
What is the InChIKey of (2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine?
The InChIKey is ABCUINSFRNYTCH-AVVWSFFYSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-11-5-14(9-26-30-11)16-10-31(3-4-32-16)20-28-17(13-6-15(7-13)21(22,23)24)18-19(29-20)27-12(2)8-25-18/h5,8-9,13,15-16H,3-4,6-7,10H2,1-2H3/t13?,15?,16-/m1/s1.
What are the key properties of (2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine?
(2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine has a molecular weight of 445.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methylpyridazin-4-yl)-4-[7-methyl-4-[3-(trifluoromethyl)cyclobutyl]pteridin-2-yl]morpholine is sourced from PubChem (CID 157045843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).