N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H23F3N5O2+ — CID 156837921

IUPACN-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOC[C@@H]1CC/[N+](=C2/COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C22H23F3N5O2/c1-31-10-13-6-7-30(9-13)16-11-32-17-5-3-2-4-14(17)19(16)29-21-15-8-18(22(23,24)25)28-20(15)26-12-27-21/h2-5,8,12-13,19H,6-7,9-11H2,1H3,(H2,26,27,28,29)/q+1/b30-16+/t13-,19+/m1/s1
InChIKeyVNXMFFJCGYDVPQ-JKBYYWRHSA-N
MW446.45 g/mol
LogP3.64
Rot. Bonds4

About N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156837921) has the molecular formula C22H23F3N5O2+ and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156837921
Molecular FormulaC22H23F3N5O2+
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC NameN-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOC[C@@H]1CC/[N+](=C2/COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C22H23F3N5O2/c1-31-10-13-6-7-30(9-13)16-11-32-17-5-3-2-4-14(17)19(16)29-21-15-8-18(22(23,24)25)28-20(15)26-12-27-21/h2-5,8,12-13,19H,6-7,9-11H2,1H3,(H2,26,27,28,29)/q+1/b30-16+/t13-,19+/m1/s1
InChIKeyVNXMFFJCGYDVPQ-JKBYYWRHSA-N
XLogP3.64
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

Meriolin 5
CID 23727982
Meriolin 6
CID 24801185
Meriolin 4
CID 24801697
3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahydro-pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridine
CID 9820163
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
6-(2,6-dimethoxyphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 117780336
(2S)-2-[[6-(2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 117804364
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
Meriolin 7
CID 24801186
(2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 145959060
(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643734

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156837921) is N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COC[C@@H]1CC/[N+](=C2/COc3ccccc3[C@@H]2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1.
What is the InChIKey of N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VNXMFFJCGYDVPQ-JKBYYWRHSA-N. The full InChI is InChI=1S/C22H23F3N5O2/c1-31-10-13-6-7-30(9-13)16-11-32-17-5-3-2-4-14(17)19(16)29-21-15-8-18(22(23,24)25)28-20(15)26-12-27-21/h2-5,8,12-13,19H,6-7,9-11H2,1H3,(H2,26,27,28,29)/q+1/b30-16+/t13-,19+/m1/s1.
What are the key properties of N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 446.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3-[(3R)-3-(methoxymethyl)pyrrolidin-1-ium-1-ylidene]-4H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156837921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).