1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol

C20H31N7O — CID 126448410

IUPAC1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
SMILESCc1ncc(C)c(N2CCC[C@H](c3nnc(CN4CCC(O)CC4)n3C)C2)n1
InChIInChI=1S/C20H31N7O/c1-14-11-21-15(2)22-19(14)27-8-4-5-16(12-27)20-24-23-18(25(20)3)13-26-9-6-17(28)7-10-26/h11,16-17,28H,4-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyACFVAUKQAVDXLS-INIZCTEOSA-N
MW385.52 g/mol
LogP1.56
Rot. Bonds4

About 1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol

1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (PubChem CID 126448410) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
PubChem CID126448410
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
SMILESCc1ncc(C)c(N2CCC[C@H](c3nnc(CN4CCC(O)CC4)n3C)C2)n1
InChIInChI=1S/C20H31N7O/c1-14-11-21-15(2)22-19(14)27-8-4-5-16(12-27)20-24-23-18(25(20)3)13-26-9-6-17(28)7-10-26/h11,16-17,28H,4-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyACFVAUKQAVDXLS-INIZCTEOSA-N
XLogP1.56
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (CID 126448410) is 1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is Cc1ncc(C)c(N2CCC[C@H](c3nnc(CN4CCC(O)CC4)n3C)C2)n1.
What is the InChIKey of 1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The InChIKey is ACFVAUKQAVDXLS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N7O/c1-14-11-21-15(2)22-19(14)27-8-4-5-16(12-27)20-24-23-18(25(20)3)13-26-9-6-17(28)7-10-26/h11,16-17,28H,4-10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol has a molecular weight of 385.52 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(3S)-1-(2,5-dimethylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 126448410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).