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

C18H17F3N4 — CID 155187408

IUPACN-[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CCc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C18H17F3N4/c1-10-6-7-11-4-2-3-5-12(11)15(10)25-17-13-8-14(18(19,20)21)24-16(13)22-9-23-17/h2-5,8-10,15H,6-7H2,1H3,(H2,22,23,24,25)/t10-,15+/m1/s1
InChIKeyHKSVGRDCALKXEM-BMIGLBTASA-N
MW346.36 g/mol
LogP4.71
Rot. Bonds2

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

N-[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155187408) has the molecular formula C18H17F3N4 and a molecular weight of 346.36 g/mol. Its IUPAC name is N-[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155187408
Molecular FormulaC18H17F3N4
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC NameN-[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CCc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C18H17F3N4/c1-10-6-7-11-4-2-3-5-12(11)15(10)25-17-13-8-14(18(19,20)21)24-16(13)22-9-23-17/h2-5,8-10,15H,6-7H2,1H3,(H2,22,23,24,25)/t10-,15+/m1/s1
InChIKeyHKSVGRDCALKXEM-BMIGLBTASA-N
XLogP4.71
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methyl-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-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155187408) is N-[(1S,2R)-2-methyl-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-methyl-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-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C[C@@H]1CCc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of N-[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HKSVGRDCALKXEM-BMIGLBTASA-N. The full InChI is InChI=1S/C18H17F3N4/c1-10-6-7-11-4-2-3-5-12(11)15(10)25-17-13-8-14(18(19,20)21)24-16(13)22-9-23-17/h2-5,8-10,15H,6-7H2,1H3,(H2,22,23,24,25)/t10-,15+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 346.36 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155187408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).