[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone

C21H22ClN5O — CID 129026055

IUPAC[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone
SMILESC[C@@H]1CCCN(C(=O)c2nccc3ccccc23)C1CNc1ncc(Cl)cn1
InChIInChI=1S/C21H22ClN5O/c1-14-5-4-10-27(18(14)13-26-21-24-11-16(22)12-25-21)20(28)19-17-7-3-2-6-15(17)8-9-23-19/h2-3,6-9,11-12,14,18H,4-5,10,13H2,1H3,(H,24,25,26)/t14-,18?/m1/s1
InChIKeyGNJMUDFHEQZVKO-IKJXHCRLSA-N
MW395.89 g/mol
LogP4.03
Rot. Bonds4

About [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone

[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 129026055) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID129026055
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone
SMILESC[C@@H]1CCCN(C(=O)c2nccc3ccccc23)C1CNc1ncc(Cl)cn1
InChIInChI=1S/C21H22ClN5O/c1-14-5-4-10-27(18(14)13-26-21-24-11-16(22)12-25-21)20(28)19-17-7-3-2-6-15(17)8-9-23-19/h2-3,6-9,11-12,14,18H,4-5,10,13H2,1H3,(H,24,25,26)/t14-,18?/m1/s1
InChIKeyGNJMUDFHEQZVKO-IKJXHCRLSA-N
XLogP4.03
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone with MolForge

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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-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 123427446
[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 131737159
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 129025601
[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123463578
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[(3R)-2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129025324
(3-fluoro-2-methyl-6-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 144902969
[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 95619677
(3-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025980
(4-fluoro-2-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123254433

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone (CID 129026055) is [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone is C[C@@H]1CCCN(C(=O)c2nccc3ccccc23)C1CNc1ncc(Cl)cn1.
What is the InChIKey of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is GNJMUDFHEQZVKO-IKJXHCRLSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-14-5-4-10-27(18(14)13-26-21-24-11-16(22)12-25-21)20(28)19-17-7-3-2-6-15(17)8-9-23-19/h2-3,6-9,11-12,14,18H,4-5,10,13H2,1H3,(H,24,25,26)/t14-,18?/m1/s1.
What are the key properties of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone?
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 395.89 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 129026055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).