[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone

C20H22ClN7O — CID 90404864

IUPAC[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C20H22ClN7O/c1-13-5-6-16(18(10-13)28-24-7-8-25-28)19(29)27-9-3-4-17(14(27)2)26-20-22-11-15(21)12-23-20/h5-8,10-12,14,17H,3-4,9H2,1-2H3,(H,22,23,26)/t14-,17+/m0/s1
InChIKeyQNOXTYPRDZOKNT-WMLDXEAASA-N
MW411.90 g/mol
LogP3.12
Rot. Bonds4

About [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90404864) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID90404864
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C20H22ClN7O/c1-13-5-6-16(18(10-13)28-24-7-8-25-28)19(29)27-9-3-4-17(14(27)2)26-20-22-11-15(21)12-23-20/h5-8,10-12,14,17H,3-4,9H2,1-2H3,(H,22,23,26)/t14-,17+/m0/s1
InChIKeyQNOXTYPRDZOKNT-WMLDXEAASA-N
XLogP3.12
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90442581
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 86271016
[3-[(5-chloro-2-pyridinyl)amino]piperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134503179
(2-methylpiperidin-1-yl)-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134503257
[3-[(5-fluoro-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123296473
[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90405505
[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405506
(2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 118885604
[(2R,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271584
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271014
[(2R,3S)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405036
5-methyl-N-[(1S,2S)-2-[(5-methylpyrimidin-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
CID 118317039

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone (CID 90404864) is [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)cn3)[C@@H]2C)c(-n2nccn2)c1.
What is the InChIKey of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is QNOXTYPRDZOKNT-WMLDXEAASA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-13-5-6-16(18(10-13)28-24-7-8-25-28)19(29)27-9-3-4-17(14(27)2)26-20-22-11-15(21)12-23-20/h5-8,10-12,14,17H,3-4,9H2,1-2H3,(H,22,23,26)/t14-,17+/m0/s1.
What are the key properties of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 411.90 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90404864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).