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

C20H27N5O3 — CID 171787583

IUPAC5-[3-[[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
SMILESCc1nc(N[C@@H]2CCCN(CCCO)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C20H27N5O3/c1-13-18(16-5-6-17-15(19(16)27)7-11-28-17)23-24-20(21-13)22-14-4-2-8-25(12-14)9-3-10-26/h5-6,14,26-27H,2-4,7-12H2,1H3,(H,21,22,24)/t14-/m1/s1
InChIKeyUSMKZKWZQUQTKC-CQSZACIVSA-N
MW385.47 g/mol
LogP1.75
Rot. Bonds6

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

5-[3-[[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol (PubChem CID 171787583) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-[3-[[(3R)-1-(3-hydroxypropyl)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-(3-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
PubChem CID171787583
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name5-[3-[[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
SMILESCc1nc(N[C@@H]2CCCN(CCCO)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C20H27N5O3/c1-13-18(16-5-6-17-15(19(16)27)7-11-28-17)23-24-20(21-13)22-14-4-2-8-25(12-14)9-3-10-26/h5-6,14,26-27H,2-4,7-12H2,1H3,(H,21,22,24)/t14-/m1/s1
InChIKeyUSMKZKWZQUQTKC-CQSZACIVSA-N
XLogP1.75
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.75
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-(3-hydroxypropyl)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-(3-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol (CID 171787583) is 5-[3-[[(3R)-1-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-hydroxypropyl)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(CCCO)C2)nnc1-c1ccc2c(c1O)CCO2.
What is the InChIKey of 5-[3-[[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
The InChIKey is USMKZKWZQUQTKC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-13-18(16-5-6-17-15(19(16)27)7-11-28-17)23-24-20(21-13)22-14-4-2-8-25(12-14)9-3-10-26/h5-6,14,26-27H,2-4,7-12H2,1H3,(H,21,22,24)/t14-/m1/s1.
What are the key properties of 5-[3-[[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol?
5-[3-[[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol has a molecular weight of 385.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3R)-1-(3-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol is sourced from PubChem (CID 171787583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).