5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine

C23H25FN6O — CID 57400787

IUPAC5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine
SMILESCC(C)(C)[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1
InChIInChI=1S/C23H25FN6O/c1-23(2,3)19(25)12-31-21-11-27-10-18(29-21)13-4-6-17-15(8-13)16(9-28-17)14-5-7-20(26)30-22(14)24/h4-11,19,28H,12,25H2,1-3H3,(H2,26,30)/t19-/m1/s1
InChIKeyROHRRJCWCUZOFC-LJQANCHMSA-N
MW420.49 g/mol
LogP4.16
Rot. Bonds5

About 5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine

5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine (PubChem CID 57400787) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine.

Molecular Properties

Compound Name5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine
PubChem CID57400787
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine
SMILESCC(C)(C)[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1
InChIInChI=1S/C23H25FN6O/c1-23(2,3)19(25)12-31-21-11-27-10-18(29-21)13-4-6-17-15(8-13)16(9-28-17)14-5-7-20(26)30-22(14)24/h4-11,19,28H,12,25H2,1-3H3,(H2,26,30)/t19-/m1/s1
InChIKeyROHRRJCWCUZOFC-LJQANCHMSA-N
XLogP4.16
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine?
The IUPAC name of 5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine (CID 57400787) is 5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine.
What is the SMILES notation for 5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine?
The canonical SMILES for 5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine is CC(C)(C)[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1.
What is the InChIKey of 5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine?
The InChIKey is ROHRRJCWCUZOFC-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-23(2,3)19(25)12-31-21-11-27-10-18(29-21)13-4-6-17-15(8-13)16(9-28-17)14-5-7-20(26)30-22(14)24/h4-11,19,28H,12,25H2,1-3H3,(H2,26,30)/t19-/m1/s1.
What are the key properties of 5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine?
5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine has a molecular weight of 420.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[6-[(2S)-2-amino-3,3-dimethylbutoxy]pyrazin-2-yl]-1H-indol-3-yl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 57400787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).