N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H23F3N4O — CID 156837766

IUPACN-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(N[C@@H]3c4ccccc4CC[C@@H]3C3CCOCC3)ncnc2[nH]1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)18-11-17-20(28-18)26-12-27-21(17)29-19-15-4-2-1-3-13(15)5-6-16(19)14-7-9-30-10-8-14/h1-4,11-12,14,16,19H,5-10H2,(H2,26,27,28,29)/t16-,19-/m1/s1
InChIKeyUEQBLPVKDVNCKA-VQIMIIECSA-N
MW416.45 g/mol
LogP5.12
Rot. Bonds3

About N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156837766) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156837766
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC NameN-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(N[C@@H]3c4ccccc4CC[C@@H]3C3CCOCC3)ncnc2[nH]1
InChIInChI=1S/C22H23F3N4O/c23-22(24,25)18-11-17-20(28-18)26-12-27-21(17)29-19-15-4-2-1-3-13(15)5-6-16(19)14-7-9-30-10-8-14/h1-4,11-12,14,16,19H,5-10H2,(H2,26,27,28,29)/t16-,19-/m1/s1
InChIKeyUEQBLPVKDVNCKA-VQIMIIECSA-N
XLogP5.12
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156837766) is N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(N[C@@H]3c4ccccc4CC[C@@H]3C3CCOCC3)ncnc2[nH]1.
What is the InChIKey of N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UEQBLPVKDVNCKA-VQIMIIECSA-N. The full InChI is InChI=1S/C22H23F3N4O/c23-22(24,25)18-11-17-20(28-18)26-12-27-21(17)29-19-15-4-2-1-3-13(15)5-6-16(19)14-7-9-30-10-8-14/h1-4,11-12,14,16,19H,5-10H2,(H2,26,27,28,29)/t16-,19-/m1/s1.
What are the key properties of N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 416.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(oxan-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156837766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).