(3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine

C21H19F3N4O2 — CID 163236260

IUPAC(3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine
SMILESFC(F)(F)c1cc2c(/N=C3\c4ccccc4OC[C@H]3C3CCOCC3)ncnc2[nH]1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)17-9-14-19(27-17)25-11-26-20(14)28-18-13-3-1-2-4-16(13)30-10-15(18)12-5-7-29-8-6-12/h1-4,9,11-12,15H,5-8,10H2,(H,25,26,27)/b28-18+/t15-/m0/s1
InChIKeyGKOBFGSRONTIJN-PZNMAKDTSA-N
MW416.40 g/mol
LogP4.53
Rot. Bonds2

About (3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine

(3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine (PubChem CID 163236260) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is (3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine.

Molecular Properties

Compound Name(3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine
PubChem CID163236260
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name(3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine
SMILESFC(F)(F)c1cc2c(/N=C3\c4ccccc4OC[C@H]3C3CCOCC3)ncnc2[nH]1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)17-9-14-19(27-17)25-11-26-20(14)28-18-13-3-1-2-4-16(13)30-10-15(18)12-5-7-29-8-6-12/h1-4,9,11-12,15H,5-8,10H2,(H,25,26,27)/b28-18+/t15-/m0/s1
InChIKeyGKOBFGSRONTIJN-PZNMAKDTSA-N
XLogP4.53
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine?
The IUPAC name of (3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine (CID 163236260) is (3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine.
What is the SMILES notation for (3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine?
The canonical SMILES for (3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine is FC(F)(F)c1cc2c(/N=C3\c4ccccc4OC[C@H]3C3CCOCC3)ncnc2[nH]1.
What is the InChIKey of (3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine?
The InChIKey is GKOBFGSRONTIJN-PZNMAKDTSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)17-9-14-19(27-17)25-11-26-20(14)28-18-13-3-1-2-4-16(13)30-10-15(18)12-5-7-29-8-6-12/h1-4,9,11-12,15H,5-8,10H2,(H,25,26,27)/b28-18+/t15-/m0/s1.
What are the key properties of (3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine?
(3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine has a molecular weight of 416.40 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(oxan-4-yl)-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydrochromen-4-imine is sourced from PubChem (CID 163236260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).