N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane

C13H19F3N4 — CID 155706494

IUPACN-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane
SMILESCC.CCCCNc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C11H13F3N4.C2H6/c1-2-3-4-15-9-7-5-8(11(12,13)14)18-10(7)17-6-16-9;1-2/h5-6H,2-4H2,1H3,(H2,15,16,17,18);1-2H3
InChIKeyRQADATVMWKWGMB-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.21
Rot. Bonds4

About N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane

N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane (PubChem CID 155706494) has the molecular formula C13H19F3N4 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane.

Molecular Properties

Compound NameN-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane
PubChem CID155706494
Molecular FormulaC13H19F3N4
Molecular Weight288.32 g/mol
Exact Mass288.16
IUPAC NameN-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane
SMILESCC.CCCCNc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C11H13F3N4.C2H6/c1-2-3-4-15-9-7-5-8(11(12,13)14)18-10(7)17-6-16-9;1-2/h5-6H,2-4H2,1H3,(H2,15,16,17,18);1-2H3
InChIKeyRQADATVMWKWGMB-UHFFFAOYSA-N
XLogP4.21
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The IUPAC name of N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane (CID 155706494) is N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane.
What is the SMILES notation for N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The canonical SMILES for N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane is CC.CCCCNc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The InChIKey is RQADATVMWKWGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4.C2H6/c1-2-3-4-15-9-7-5-8(11(12,13)14)18-10(7)17-6-16-9;1-2/h5-6H,2-4H2,1H3,(H2,15,16,17,18);1-2H3.
What are the key properties of N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane has a molecular weight of 288.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 155706494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).