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

C19H19F3N4 — CID 155187588

IUPACN-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@@H]1CCc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C19H19F3N4/c1-2-11-7-8-12-5-3-4-6-13(12)16(11)26-18-14-9-15(19(20,21)22)25-17(14)23-10-24-18/h3-6,9-11,16H,2,7-8H2,1H3,(H2,23,24,25,26)/t11-,16-/m1/s1
InChIKeyUEPDUBBQCYCRQK-BDJLRTHQSA-N
MW360.38 g/mol
LogP5.10
Rot. Bonds3

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

N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155187588) has the molecular formula C19H19F3N4 and a molecular weight of 360.38 g/mol. Its IUPAC name is N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155187588
Molecular FormulaC19H19F3N4
Molecular Weight360.38 g/mol
Exact Mass360.16
IUPAC NameN-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@@H]1CCc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C19H19F3N4/c1-2-11-7-8-12-5-3-4-6-13(12)16(11)26-18-14-9-15(19(20,21)22)25-17(14)23-10-24-18/h3-6,9-11,16H,2,7-8H2,1H3,(H2,23,24,25,26)/t11-,16-/m1/s1
InChIKeyUEPDUBBQCYCRQK-BDJLRTHQSA-N
XLogP5.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155187588) is N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC[C@@H]1CCc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UEPDUBBQCYCRQK-BDJLRTHQSA-N. The full InChI is InChI=1S/C19H19F3N4/c1-2-11-7-8-12-5-3-4-6-13(12)16(11)26-18-14-9-15(19(20,21)22)25-17(14)23-10-24-18/h3-6,9-11,16H,2,7-8H2,1H3,(H2,23,24,25,26)/t11-,16-/m1/s1.
What are the key properties of N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 360.38 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155187588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).