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

C22H24F3N5O2 — CID 156837800

IUPACN-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C[C@H](C)O1
InChIInChI=1S/C22H24F3N5O2/c1-12-8-30(9-13(2)32-12)16-10-31-17-6-4-3-5-14(17)19(16)29-21-15-7-18(22(23,24)25)28-20(15)26-11-27-21/h3-7,11-13,16,19H,8-10H2,1-2H3,(H2,26,27,28,29)/t12-,13+,16-,19-/m0/s1
InChIKeySCQIQSNBTQSBHR-AODNKKSCSA-N
MW447.46 g/mol
LogP4.00
Rot. Bonds3

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

N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156837800) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156837800
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC NameN-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C[C@H](C)O1
InChIInChI=1S/C22H24F3N5O2/c1-12-8-30(9-13(2)32-12)16-10-31-17-6-4-3-5-14(17)19(16)29-21-15-7-18(22(23,24)25)28-20(15)26-11-27-21/h3-7,11-13,16,19H,8-10H2,1-2H3,(H2,26,27,28,29)/t12-,13+,16-,19-/m0/s1
InChIKeySCQIQSNBTQSBHR-AODNKKSCSA-N
XLogP4.00
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156837800) is N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@H]1CN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C[C@H](C)O1.
What is the InChIKey of N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SCQIQSNBTQSBHR-AODNKKSCSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-12-8-30(9-13(2)32-12)16-10-31-17-6-4-3-5-14(17)19(16)29-21-15-7-18(22(23,24)25)28-20(15)26-11-27-21/h3-7,11-13,16,19H,8-10H2,1-2H3,(H2,26,27,28,29)/t12-,13+,16-,19-/m0/s1.
What are the key properties of N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 447.46 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156837800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).