5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol

C19H25N5O3 — CID 171787625

IUPAC5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
SMILESCc1nc(N[C@@H]2CCCN(CCO)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C19H25N5O3/c1-12-17(15-4-5-16-14(18(15)26)6-10-27-16)22-23-19(20-12)21-13-3-2-7-24(11-13)8-9-25/h4-5,13,25-26H,2-3,6-11H2,1H3,(H,20,21,23)/t13-/m1/s1
InChIKeyVGNCWYNUXARQHW-CYBMUJFWSA-N
MW371.44 g/mol
LogP1.36
Rot. Bonds5

About 5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol

5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol (PubChem CID 171787625) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol.

Molecular Properties

Compound Name5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
PubChem CID171787625
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
SMILESCc1nc(N[C@@H]2CCCN(CCO)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C19H25N5O3/c1-12-17(15-4-5-16-14(18(15)26)6-10-27-16)22-23-19(20-12)21-13-3-2-7-24(11-13)8-9-25/h4-5,13,25-26H,2-3,6-11H2,1H3,(H,20,21,23)/t13-/m1/s1
InChIKeyVGNCWYNUXARQHW-CYBMUJFWSA-N
XLogP1.36
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
The IUPAC name of 5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol (CID 171787625) is 5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol.
What is the SMILES notation for 5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
The canonical SMILES for 5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol is Cc1nc(N[C@@H]2CCCN(CCO)C2)nnc1-c1ccc2c(c1O)CCO2.
What is the InChIKey of 5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
The InChIKey is VGNCWYNUXARQHW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-12-17(15-4-5-16-14(18(15)26)6-10-27-16)22-23-19(20-12)21-13-3-2-7-24(11-13)8-9-25/h4-5,13,25-26H,2-3,6-11H2,1H3,(H,20,21,23)/t13-/m1/s1.
What are the key properties of 5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol has a molecular weight of 371.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol is sourced from PubChem (CID 171787625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).