N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H21F4N5O2 — CID 167482505

IUPACN-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1CN(C2COc3cccc(F)c3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)CCO1
InChIInChI=1S/C21H21F4N5O2/c1-11-8-30(5-6-31-11)14-9-32-15-4-2-3-13(22)17(15)18(14)29-20-12-7-16(21(23,24)25)28-19(12)26-10-27-20/h2-4,7,10-11,14,18H,5-6,8-9H2,1H3,(H2,26,27,28,29)
InChIKeyMYFJPCLTTAUFIV-UHFFFAOYSA-N
MW451.42 g/mol
LogP3.75
Rot. Bonds3

About N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167482505) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167482505
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC NameN-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1CN(C2COc3cccc(F)c3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)CCO1
InChIInChI=1S/C21H21F4N5O2/c1-11-8-30(5-6-31-11)14-9-32-15-4-2-3-13(22)17(15)18(14)29-20-12-7-16(21(23,24)25)28-19(12)26-10-27-20/h2-4,7,10-11,14,18H,5-6,8-9H2,1H3,(H2,26,27,28,29)
InChIKeyMYFJPCLTTAUFIV-UHFFFAOYSA-N
XLogP3.75
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 167482434
N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(oxetan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482577
6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 170958627
N-[(3R,4S)-3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837757
1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carbonitrile
CID 156838162
N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837916
3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol
CID 156838111
N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170661543
N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482560
N-[(3R,4S)-3-[3-(methylsulfonimidoyl)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170661582
6-cyclopropyl-N-[3-[2-(trifluoromethyl)morpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482508
N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482675

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167482505) is N-[5-fluoro-3-(2-methylmorpholin-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-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC1CN(C2COc3cccc(F)c3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)CCO1.
What is the InChIKey of N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MYFJPCLTTAUFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O2/c1-11-8-30(5-6-31-11)14-9-32-15-4-2-3-13(22)17(15)18(14)29-20-12-7-16(21(23,24)25)28-19(12)26-10-27-20/h2-4,7,10-11,14,18H,5-6,8-9H2,1H3,(H2,26,27,28,29).
What are the key properties of N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 451.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167482505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).