[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C20H23ClN8O — CID 123427446

IUPAC[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2ncc(Cl)cn2)n1
InChIInChI=1S/C20H23ClN8O/c1-13-4-3-9-28(17(13)12-24-20-22-10-15(21)11-23-20)19(30)18-16(6-5-14(2)27-18)29-25-7-8-26-29/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,22,23,24)
InChIKeyQTTLIYGWTNCOEE-UHFFFAOYSA-N
MW426.91 g/mol
LogP2.77
Rot. Bonds5

About [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 123427446) has the molecular formula C20H23ClN8O and a molecular weight of 426.91 g/mol. Its IUPAC name is [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID123427446
Molecular FormulaC20H23ClN8O
Molecular Weight426.91 g/mol
Exact Mass426.17
IUPAC Name[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2ncc(Cl)cn2)n1
InChIInChI=1S/C20H23ClN8O/c1-13-4-3-9-28(17(13)12-24-20-22-10-15(21)11-23-20)19(30)18-16(6-5-14(2)27-18)29-25-7-8-26-29/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,22,23,24)
InChIKeyQTTLIYGWTNCOEE-UHFFFAOYSA-N
XLogP2.77
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 129025744
[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 118310014
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129026004
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 129026055
[(2R,3R)-3-methyl-2-[2-(5-methyl-2-pyridinyl)ethyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 148926189
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123463578
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 130341769
[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025935
[5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 148891659
[5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 118320280
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 123427446) is [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(C)C2CNc2ncc(Cl)cn2)n1.
What is the InChIKey of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is QTTLIYGWTNCOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8O/c1-13-4-3-9-28(17(13)12-24-20-22-10-15(21)11-23-20)19(30)18-16(6-5-14(2)27-18)29-25-7-8-26-29/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,22,23,24).
What are the key properties of [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 426.91 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 123427446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).