N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H23F4N5O2 — CID 156837860

IUPACN-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CN([C@@H]2COc3cc(F)ccc3[C@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C[C@H](C)O1
InChIInChI=1S/C22H23F4N5O2/c1-11-7-31(8-12(2)33-11)16-9-32-17-5-13(23)3-4-14(17)19(16)30-21-15-6-18(22(24,25)26)29-20(15)27-10-28-21/h3-6,10-12,16,19H,7-9H2,1-2H3,(H2,27,28,29,30)/t11-,12+,16-,19-/m1/s1
InChIKeyXGMYAKVRURVESY-FIXGWNCBSA-N
MW465.45 g/mol
LogP4.14
Rot. Bonds3

About N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156837860) has the molecular formula C22H23F4N5O2 and a molecular weight of 465.45 g/mol. Its IUPAC name is N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156837860
Molecular FormulaC22H23F4N5O2
Molecular Weight465.45 g/mol
Exact Mass465.18
IUPAC NameN-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CN([C@@H]2COc3cc(F)ccc3[C@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C[C@H](C)O1
InChIInChI=1S/C22H23F4N5O2/c1-11-7-31(8-12(2)33-11)16-9-32-17-5-13(23)3-4-14(17)19(16)30-21-15-6-18(22(24,25)26)29-20(15)27-10-28-21/h3-6,10-12,16,19H,7-9H2,1-2H3,(H2,27,28,29,30)/t11-,12+,16-,19-/m1/s1
InChIKeyXGMYAKVRURVESY-FIXGWNCBSA-N
XLogP4.14
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156837860) is N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@H]1CN([C@@H]2COc3cc(F)ccc3[C@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C[C@H](C)O1.
What is the InChIKey of N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XGMYAKVRURVESY-FIXGWNCBSA-N. The full InChI is InChI=1S/C22H23F4N5O2/c1-11-7-31(8-12(2)33-11)16-9-32-17-5-13(23)3-4-14(17)19(16)30-21-15-6-18(22(24,25)26)29-20(15)27-10-28-21/h3-6,10-12,16,19H,7-9H2,1-2H3,(H2,27,28,29,30)/t11-,12+,16-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 465.45 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156837860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).