(2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine

C23H21F3N8O — CID 157045279

IUPAC(2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine
SMILESCc1cc([C@H]2CN(c3nc(-c4ccc(C(F)(F)F)nc4)c4nc(C)c(C)nc4n3)CCO2)cnn1
InChIInChI=1S/C23H21F3N8O/c1-12-8-16(10-28-33-12)17-11-34(6-7-35-17)22-31-19(15-4-5-18(27-9-15)23(24,25)26)20-21(32-22)30-14(3)13(2)29-20/h4-5,8-10,17H,6-7,11H2,1-3H3/t17-/m1/s1
InChIKeyKMOBIOKSYDAVSJ-QGZVFWFLSA-N
MW482.47 g/mol
LogP3.79
Rot. Bonds3

About (2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine

(2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine (PubChem CID 157045279) has the molecular formula C23H21F3N8O and a molecular weight of 482.47 g/mol. Its IUPAC name is (2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine
PubChem CID157045279
Molecular FormulaC23H21F3N8O
Molecular Weight482.47 g/mol
Exact Mass482.18
IUPAC Name(2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine
SMILESCc1cc([C@H]2CN(c3nc(-c4ccc(C(F)(F)F)nc4)c4nc(C)c(C)nc4n3)CCO2)cnn1
InChIInChI=1S/C23H21F3N8O/c1-12-8-16(10-28-33-12)17-11-34(6-7-35-17)22-31-19(15-4-5-18(27-9-15)23(24,25)26)20-21(32-22)30-14(3)13(2)29-20/h4-5,8-10,17H,6-7,11H2,1-3H3/t17-/m1/s1
InChIKeyKMOBIOKSYDAVSJ-QGZVFWFLSA-N
XLogP3.79
TPSA102.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine?
The IUPAC name of (2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine (CID 157045279) is (2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine.
What is the SMILES notation for (2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine?
The canonical SMILES for (2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine is Cc1cc([C@H]2CN(c3nc(-c4ccc(C(F)(F)F)nc4)c4nc(C)c(C)nc4n3)CCO2)cnn1.
What is the InChIKey of (2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine?
The InChIKey is KMOBIOKSYDAVSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21F3N8O/c1-12-8-16(10-28-33-12)17-11-34(6-7-35-17)22-31-19(15-4-5-18(27-9-15)23(24,25)26)20-21(32-22)30-14(3)13(2)29-20/h4-5,8-10,17H,6-7,11H2,1-3H3/t17-/m1/s1.
What are the key properties of (2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine?
(2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine has a molecular weight of 482.47 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6,7-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]pteridin-2-yl]-2-(6-methylpyridazin-4-yl)morpholine is sourced from PubChem (CID 157045279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).