(3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol

C12H17N5O — CID 141134169

IUPAC(3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol
SMILESN[C@@H]1CCN(Cc2ccn3ncncc23)C[C@H]1O
InChIInChI=1S/C12H17N5O/c13-10-2-3-16(7-12(10)18)6-9-1-4-17-11(9)5-14-8-15-17/h1,4-5,8,10,12,18H,2-3,6-7,13H2/t10-,12-/m1/s1
InChIKeyKFQRHOCPAFBEKM-ZYHUDNBSSA-N
MW247.30 g/mol
LogP-0.38
Rot. Bonds2

About (3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol

(3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol (PubChem CID 141134169) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol
PubChem CID141134169
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name(3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol
SMILESN[C@@H]1CCN(Cc2ccn3ncncc23)C[C@H]1O
InChIInChI=1S/C12H17N5O/c13-10-2-3-16(7-12(10)18)6-9-1-4-17-11(9)5-14-8-15-17/h1,4-5,8,10,12,18H,2-3,6-7,13H2/t10-,12-/m1/s1
InChIKeyKFQRHOCPAFBEKM-ZYHUDNBSSA-N
XLogP-0.38
TPSA79.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol (CID 141134169) is (3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol is N[C@@H]1CCN(Cc2ccn3ncncc23)C[C@H]1O.
What is the InChIKey of (3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol?
The InChIKey is KFQRHOCPAFBEKM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H17N5O/c13-10-2-3-16(7-12(10)18)6-9-1-4-17-11(9)5-14-8-15-17/h1,4-5,8,10,12,18H,2-3,6-7,13H2/t10-,12-/m1/s1.
What are the key properties of (3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol?
(3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol has a molecular weight of 247.30 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-(pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 141134169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).