5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine

C21H29F2N7O2 — CID 121334382

IUPAC5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine
SMILESC[C@@H]1CN(c2nc(-c3cnc(N)cc3C(F)F)nc(N3C[C@@H](C)O[C@@H](C)C3)n2)C[C@H](C)O1
InChIInChI=1S/C21H29F2N7O2/c1-11-7-29(8-12(2)31-11)20-26-19(16-6-25-17(24)5-15(16)18(22)23)27-21(28-20)30-9-13(3)32-14(4)10-30/h5-6,11-14,18H,7-10H2,1-4H3,(H2,24,25)/t11-,12+,13-,14+
InChIKeyQPGPHZZWCIESIO-KPWCQOOUSA-N
MW449.51 g/mol
LogP2.68
Rot. Bonds4

About 5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine

5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine (PubChem CID 121334382) has the molecular formula C21H29F2N7O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine
PubChem CID121334382
Molecular FormulaC21H29F2N7O2
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Name5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine
SMILESC[C@@H]1CN(c2nc(-c3cnc(N)cc3C(F)F)nc(N3C[C@@H](C)O[C@@H](C)C3)n2)C[C@H](C)O1
InChIInChI=1S/C21H29F2N7O2/c1-11-7-29(8-12(2)31-11)20-26-19(16-6-25-17(24)5-15(16)18(22)23)27-21(28-20)30-9-13(3)32-14(4)10-30/h5-6,11-14,18H,7-10H2,1-4H3,(H2,24,25)/t11-,12+,13-,14+
InChIKeyQPGPHZZWCIESIO-KPWCQOOUSA-N
XLogP2.68
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine (CID 121334382) is 5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine is C[C@@H]1CN(c2nc(-c3cnc(N)cc3C(F)F)nc(N3C[C@@H](C)O[C@@H](C)C3)n2)C[C@H](C)O1.
What is the InChIKey of 5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine?
The InChIKey is QPGPHZZWCIESIO-KPWCQOOUSA-N. The full InChI is InChI=1S/C21H29F2N7O2/c1-11-7-29(8-12(2)31-11)20-26-19(16-6-25-17(24)5-15(16)18(22)23)27-21(28-20)30-9-13(3)32-14(4)10-30/h5-6,11-14,18H,7-10H2,1-4H3,(H2,24,25)/t11-,12+,13-,14+.
What are the key properties of 5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine?
5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine has a molecular weight of 449.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine is sourced from PubChem (CID 121334382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).