6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid

C22H33ClN4O6 — CID 162361646

IUPAC6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCN(c1nc(Cl)c(OCC2CN(C(=O)OC(C)(C)C)CCN2)cc1C(=O)O)C1CCOCC1
InChIInChI=1S/C22H33ClN4O6/c1-22(2,3)33-21(30)27-8-7-24-14(12-27)13-32-17-11-16(20(28)29)19(25-18(17)23)26(4)15-5-9-31-10-6-15/h11,14-15,24H,5-10,12-13H2,1-4H3,(H,28,29)
InChIKeyYVSLACYVYGOGKY-UHFFFAOYSA-N
MW484.98 g/mol
LogP2.64
Rot. Bonds6

About 6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid

6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 162361646) has the molecular formula C22H33ClN4O6 and a molecular weight of 484.98 g/mol. Its IUPAC name is 6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID162361646
Molecular FormulaC22H33ClN4O6
Molecular Weight484.98 g/mol
Exact Mass484.21
IUPAC Name6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCN(c1nc(Cl)c(OCC2CN(C(=O)OC(C)(C)C)CCN2)cc1C(=O)O)C1CCOCC1
InChIInChI=1S/C22H33ClN4O6/c1-22(2,3)33-21(30)27-8-7-24-14(12-27)13-32-17-11-16(20(28)29)19(25-18(17)23)26(4)15-5-9-31-10-6-15/h11,14-15,24H,5-10,12-13H2,1-4H3,(H,28,29)
InChIKeyYVSLACYVYGOGKY-UHFFFAOYSA-N
XLogP2.64
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 162361664
6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 175828498
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
CID 177261992
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
CID 155684227
5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 166870530
4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid
CID 166870488
5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647476
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid (CID 162361646) is 6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid is CN(c1nc(Cl)c(OCC2CN(C(=O)OC(C)(C)C)CCN2)cc1C(=O)O)C1CCOCC1.
What is the InChIKey of 6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is YVSLACYVYGOGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O6/c1-22(2,3)33-21(30)27-8-7-24-14(12-27)13-32-17-11-16(20(28)29)19(25-18(17)23)26(4)15-5-9-31-10-6-15/h11,14-15,24H,5-10,12-13H2,1-4H3,(H,28,29).
What are the key properties of 6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 484.98 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 162361646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).