3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol

C21H23N7O2 — CID 118009316

IUPAC3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol
SMILESNC1CCN(Cc2ccn3ncnc(Nc4cc(O)cc(-c5ncco5)c4)c23)CC1
InChIInChI=1S/C21H23N7O2/c22-16-2-5-27(6-3-16)12-14-1-7-28-19(14)20(24-13-25-28)26-17-9-15(10-18(29)11-17)21-23-4-8-30-21/h1,4,7-11,13,16,29H,2-3,5-6,12,22H2,(H,24,25,26)
InChIKeyVPTZZAGBEKDBKF-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.76
Rot. Bonds5

About 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol

3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol (PubChem CID 118009316) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol.

Molecular Properties

Compound Name3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol
PubChem CID118009316
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol
SMILESNC1CCN(Cc2ccn3ncnc(Nc4cc(O)cc(-c5ncco5)c4)c23)CC1
InChIInChI=1S/C21H23N7O2/c22-16-2-5-27(6-3-16)12-14-1-7-28-19(14)20(24-13-25-28)26-17-9-15(10-18(29)11-17)21-23-4-8-30-21/h1,4,7-11,13,16,29H,2-3,5-6,12,22H2,(H,24,25,26)
InChIKeyVPTZZAGBEKDBKF-UHFFFAOYSA-N
XLogP2.76
TPSA117.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol?
The IUPAC name of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol (CID 118009316) is 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol.
What is the SMILES notation for 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol?
The canonical SMILES for 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol is NC1CCN(Cc2ccn3ncnc(Nc4cc(O)cc(-c5ncco5)c4)c23)CC1.
What is the InChIKey of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol?
The InChIKey is VPTZZAGBEKDBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c22-16-2-5-27(6-3-16)12-14-1-7-28-19(14)20(24-13-25-28)26-17-9-15(10-18(29)11-17)21-23-4-8-30-21/h1,4,7-11,13,16,29H,2-3,5-6,12,22H2,(H,24,25,26).
What are the key properties of 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol?
3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol has a molecular weight of 405.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-(1,3-oxazol-2-yl)phenol is sourced from PubChem (CID 118009316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).