5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine

C19H22F3N7O2 — CID 162648518

IUPAC5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)(F)F)nc2c1C[C@@H]1COCCN21
InChIInChI=1S/C19H22F3N7O2/c1-10-8-30-4-2-28(10)16-12-6-11-9-31-5-3-29(11)17(12)27-15(26-16)13-7-24-18(23)25-14(13)19(20,21)22/h7,10-11H,2-6,8-9H2,1H3,(H2,23,24,25)/t10-,11-/m1/s1
InChIKeyGBPUNAJUBCBVCM-GHMZBOCLSA-N
MW437.43 g/mol
LogP1.52
Rot. Bonds2

About 5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine

5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162648518) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is 5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162648518
Molecular FormulaC19H22F3N7O2
Molecular Weight437.43 g/mol
Exact Mass437.18
IUPAC Name5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)(F)F)nc2c1C[C@@H]1COCCN21
InChIInChI=1S/C19H22F3N7O2/c1-10-8-30-4-2-28(10)16-12-6-11-9-31-5-3-29(11)17(12)27-15(26-16)13-7-24-18(23)25-14(13)19(20,21)22/h7,10-11H,2-6,8-9H2,1H3,(H2,23,24,25)/t10-,11-/m1/s1
InChIKeyGBPUNAJUBCBVCM-GHMZBOCLSA-N
XLogP1.52
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 162648518) is 5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine is C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)(F)F)nc2c1C[C@@H]1COCCN21.
What is the InChIKey of 5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is GBPUNAJUBCBVCM-GHMZBOCLSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-10-8-30-4-2-28(10)16-12-6-11-9-31-5-3-29(11)17(12)27-15(26-16)13-7-24-18(23)25-14(13)19(20,21)22/h7,10-11H,2-6,8-9H2,1H3,(H2,23,24,25)/t10-,11-/m1/s1.
What are the key properties of 5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine?
5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 437.43 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9R)-6-[(3R)-3-methylmorpholin-4-yl]-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162648518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).