(Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine

C22H23F3N5O+ — CID 163236266

IUPAC(Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
SMILESFC(F)(F)c1cc2c(/N=C\C3c4ccccc4CC[C@@H]3N3CCOCC3)[nH+]cnc2[nH]1
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)19-11-16-20(27-13-28-21(16)29-19)26-12-17-15-4-2-1-3-14(15)5-6-18(17)30-7-9-31-10-8-30/h1-4,11-13,17-18H,5-10H2,(H,27,28,29)/p+1/b26-12-/t17?,18-/m0/s1
InChIKeyZYCIYWQBRQCQPA-ALBYDQSTSA-O
MW430.45 g/mol
LogP3.53
Rot. Bonds3

About (Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine

(Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine (PubChem CID 163236266) has the molecular formula C22H23F3N5O+ and a molecular weight of 430.45 g/mol. Its IUPAC name is (Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine.

Molecular Properties

Compound Name(Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
PubChem CID163236266
Molecular FormulaC22H23F3N5O+
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Name(Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine
SMILESFC(F)(F)c1cc2c(/N=C\C3c4ccccc4CC[C@@H]3N3CCOCC3)[nH+]cnc2[nH]1
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)19-11-16-20(27-13-28-21(16)29-19)26-12-17-15-4-2-1-3-14(15)5-6-18(17)30-7-9-31-10-8-30/h1-4,11-13,17-18H,5-10H2,(H,27,28,29)/p+1/b26-12-/t17?,18-/m0/s1
InChIKeyZYCIYWQBRQCQPA-ALBYDQSTSA-O
XLogP3.53
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
The IUPAC name of (Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine (CID 163236266) is (Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine.
What is the SMILES notation for (Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
The canonical SMILES for (Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine is FC(F)(F)c1cc2c(/N=C\C3c4ccccc4CC[C@@H]3N3CCOCC3)[nH+]cnc2[nH]1.
What is the InChIKey of (Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
The InChIKey is ZYCIYWQBRQCQPA-ALBYDQSTSA-O. The full InChI is InChI=1S/C22H22F3N5O/c23-22(24,25)19-11-16-20(27-13-28-21(16)29-19)26-12-17-15-4-2-1-3-14(15)5-6-18(17)30-7-9-31-10-8-30/h1-4,11-13,17-18H,5-10H2,(H,27,28,29)/p+1/b26-12-/t17?,18-/m0/s1.
What are the key properties of (Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine?
(Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine has a molecular weight of 430.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(2S)-2-morpholin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl]methanimine is sourced from PubChem (CID 163236266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).