2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine

C16H14F3N7 — CID 151305414

IUPAC2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNC1(c2ccc3nccnc3c2)N/C(=N/CC(F)(F)F)c2cc[nH]c2N1
InChIInChI=1S/C16H14F3N7/c17-15(18,19)8-24-14-10-3-4-23-13(10)25-16(20,26-14)9-1-2-11-12(7-9)22-6-5-21-11/h1-7,23,25H,8,20H2,(H,24,26)
InChIKeyLFBKRUXYSZPFHX-UHFFFAOYSA-N
MW361.33 g/mol
LogP2.05
Rot. Bonds2

About 2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine

2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 151305414) has the molecular formula C16H14F3N7 and a molecular weight of 361.33 g/mol. Its IUPAC name is 2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID151305414
Molecular FormulaC16H14F3N7
Molecular Weight361.33 g/mol
Exact Mass361.13
IUPAC Name2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNC1(c2ccc3nccnc3c2)N/C(=N/CC(F)(F)F)c2cc[nH]c2N1
InChIInChI=1S/C16H14F3N7/c17-15(18,19)8-24-14-10-3-4-23-13(10)25-16(20,26-14)9-1-2-11-12(7-9)22-6-5-21-11/h1-7,23,25H,8,20H2,(H,24,26)
InChIKeyLFBKRUXYSZPFHX-UHFFFAOYSA-N
XLogP2.05
TPSA104.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 151305414) is 2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine is NC1(c2ccc3nccnc3c2)N/C(=N/CC(F)(F)F)c2cc[nH]c2N1.
What is the InChIKey of 2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is LFBKRUXYSZPFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7/c17-15(18,19)8-24-14-10-3-4-23-13(10)25-16(20,26-14)9-1-2-11-12(7-9)22-6-5-21-11/h1-7,23,25H,8,20H2,(H,24,26).
What are the key properties of 2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine?
2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 361.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinoxalin-6-yl-4-(2,2,2-trifluoroethylimino)-3,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 151305414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).