(3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol

C19H29N7O — CID 31160814

IUPAC(3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol
SMILESCc1cc(C)nc(N2CCC(n3cc(CN4CCC[C@H](O)C4)nn3)CC2)n1
InChIInChI=1S/C19H29N7O/c1-14-10-15(2)21-19(20-14)25-8-5-17(6-9-25)26-12-16(22-23-26)11-24-7-3-4-18(27)13-24/h10,12,17-18,27H,3-9,11,13H2,1-2H3/t18-/m0/s1
InChIKeyXCMCUELVQAGCJM-SFHVURJKSA-N
MW371.49 g/mol
LogP1.48
Rot. Bonds4

About (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol

(3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol (PubChem CID 31160814) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol
PubChem CID31160814
Molecular FormulaC19H29N7O
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Name(3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol
SMILESCc1cc(C)nc(N2CCC(n3cc(CN4CCC[C@H](O)C4)nn3)CC2)n1
InChIInChI=1S/C19H29N7O/c1-14-10-15(2)21-19(20-14)25-8-5-17(6-9-25)26-12-16(22-23-26)11-24-7-3-4-18(27)13-24/h10,12,17-18,27H,3-9,11,13H2,1-2H3/t18-/m0/s1
InChIKeyXCMCUELVQAGCJM-SFHVURJKSA-N
XLogP1.48
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

1-{4-[4-(4,6-Dimethyl-pyrimidin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-ethanol
CID 11099061
2-(1-{1-[6-(4-morpholinyl)-4-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol
CID 29258648
(3S)-1-[2-[2-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-yl]piperidin-3-ol
CID 95870797
1-(2,6-Diethylpyrimidin-4-yl)-4-(triazol-1-ylmethyl)piperidin-4-ol
CID 138022978
(1R)-1-[1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol
CID 28697366
(1S)-1-[1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]ethanol
CID 28697367
(2R)-1-[1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 28698233
(2S)-1-[1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 28698235
1-(1-{1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol
CID 45234626
1-(1-{1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol
CID 45235002
1-[[1-[1-(4,6-Dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154890358
[1-[1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]triazol-4-yl]methanol
CID 167824088

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol (CID 31160814) is (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol is Cc1cc(C)nc(N2CCC(n3cc(CN4CCC[C@H](O)C4)nn3)CC2)n1.
What is the InChIKey of (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol?
The InChIKey is XCMCUELVQAGCJM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29N7O/c1-14-10-15(2)21-19(20-14)25-8-5-17(6-9-25)26-12-16(22-23-26)11-24-7-3-4-18(27)13-24/h10,12,17-18,27H,3-9,11,13H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol?
(3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol has a molecular weight of 371.49 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 31160814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).