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

C20H21F3N6O2S — CID 170661582

IUPACN-[(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
SMILES[H]N=[S@@](C)(=O)C1CN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C20H21F3N6O2S/c1-32(24,30)11-7-29(8-11)14-9-31-15-5-3-2-4-12(15)17(14)28-19-13-6-16(20(21,22)23)27-18(13)25-10-26-19/h2-6,10-11,14,17,24H,7-9H2,1H3,(H2,25,26,27,28)/t14-,17-,32-/m0/s1
InChIKeyBSXDNURHYKAWIS-ZSKVZLNJSA-N
MW466.49 g/mol
LogP3.25
Rot. Bonds4

About 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

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 (PubChem CID 170661582) has the molecular formula C20H21F3N6O2S and a molecular weight of 466.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170661582
Molecular FormulaC20H21F3N6O2S
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC NameN-[(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
SMILES[H]N=[S@@](C)(=O)C1CN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C20H21F3N6O2S/c1-32(24,30)11-7-29(8-11)14-9-31-15-5-3-2-4-12(15)17(14)28-19-13-6-16(20(21,22)23)27-18(13)25-10-26-19/h2-6,10-11,14,17,24H,7-9H2,1H3,(H2,25,26,27,28)/t14-,17-,32-/m0/s1
InChIKeyBSXDNURHYKAWIS-ZSKVZLNJSA-N
XLogP3.25
TPSA106.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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-[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
4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-ol
CID 167482548
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
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-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 167482522
6-cyclopropyl-N-[(3S,4R)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838104
N-[(1S,2S)-2-[(3aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838054
N-[(3S,4S)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]N=[S@@](C)(=O)C1CN([C@H]2COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1.
What is the InChIKey of 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?
The InChIKey is BSXDNURHYKAWIS-ZSKVZLNJSA-N. The full InChI is InChI=1S/C20H21F3N6O2S/c1-32(24,30)11-7-29(8-11)14-9-31-15-5-3-2-4-12(15)17(14)28-19-13-6-16(20(21,22)23)27-18(13)25-10-26-19/h2-6,10-11,14,17,24H,7-9H2,1H3,(H2,25,26,27,28)/t14-,17-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.49 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170661582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).