[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C20H23N7O — CID 90442581

IUPAC[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(N[C@@H]2CCCN(C(=O)c3ccccc3-n3nccn3)[C@H]2C)nc1
InChIInChI=1S/C20H23N7O/c1-14-12-21-20(22-13-14)25-17-7-5-11-26(15(17)2)19(28)16-6-3-4-8-18(16)27-23-9-10-24-27/h3-4,6,8-10,12-13,15,17H,5,7,11H2,1-2H3,(H,21,22,25)/t15-,17+/m0/s1
InChIKeyGHMOZDOVUXPZTP-DOTOQJQBSA-N
MW377.45 g/mol
LogP2.47
Rot. Bonds4

About [(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90442581) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90442581
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cnc(N[C@@H]2CCCN(C(=O)c3ccccc3-n3nccn3)[C@H]2C)nc1
InChIInChI=1S/C20H23N7O/c1-14-12-21-20(22-13-14)25-17-7-5-11-26(15(17)2)19(28)16-6-3-4-8-18(16)27-23-9-10-24-27/h3-4,6,8-10,12-13,15,17H,5,7,11H2,1-2H3,(H,21,22,25)/t15-,17+/m0/s1
InChIKeyGHMOZDOVUXPZTP-DOTOQJQBSA-N
XLogP2.47
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[(5-fluoro-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123296473
[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90404864
[(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
[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-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90405506
5-methyl-N-[(1S,2S)-2-[(5-methylpyrimidin-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
CID 118317039
[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90405505
(2-chloro-6-methyl-3-pyridinyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 118885604
N-[(1R,2S)-2-[(5-methylpyrazin-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
CID 118317054
[7-methyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121364726

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90442581) is [(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cnc(N[C@@H]2CCCN(C(=O)c3ccccc3-n3nccn3)[C@H]2C)nc1.
What is the InChIKey of [(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is GHMOZDOVUXPZTP-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H23N7O/c1-14-12-21-20(22-13-14)25-17-7-5-11-26(15(17)2)19(28)16-6-3-4-8-18(16)27-23-9-10-24-27/h3-4,6,8-10,12-13,15,17H,5,7,11H2,1-2H3,(H,21,22,25)/t15-,17+/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 377.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-3-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90442581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).