2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid

C21H22ClN5O3 — CID 170259070

IUPAC2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
SMILESCc1cc(Cl)cc(O)c1-c1nnc(NC2CCCN(CC(=O)O)C2)c2cccnc12
InChIInChI=1S/C21H22ClN5O3/c1-12-8-13(22)9-16(28)18(12)20-19-15(5-2-6-23-19)21(26-25-20)24-14-4-3-7-27(10-14)11-17(29)30/h2,5-6,8-9,14,28H,3-4,7,10-11H2,1H3,(H,24,26)(H,29,30)
InChIKeyLWCRRUGXZIEGRZ-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.32
Rot. Bonds5

About 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid

2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 170259070) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
PubChem CID170259070
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
SMILESCc1cc(Cl)cc(O)c1-c1nnc(NC2CCCN(CC(=O)O)C2)c2cccnc12
InChIInChI=1S/C21H22ClN5O3/c1-12-8-13(22)9-16(28)18(12)20-19-15(5-2-6-23-19)21(26-25-20)24-14-4-3-7-27(10-14)11-17(29)30/h2,5-6,8-9,14,28H,3-4,7,10-11H2,1H3,(H,24,26)(H,29,30)
InChIKeyLWCRRUGXZIEGRZ-UHFFFAOYSA-N
XLogP3.32
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[[8-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid
CID 176585111
2-[3-[[5-(4-chloro-2-hydroxyphenyl)pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetic acid
CID 170258976
2-[3-[[5-(2-hydroxy-4-methylphenyl)pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170258922
2-[5-[(3-hydroxycyclobutyl)amino]pyrido[2,3-d]pyridazin-8-yl]-3,5-dimethylphenol
CID 170259056
2-[3-[[6-(3-hydroxy-5-methyl-2-pyridinyl)-4,5-dimethylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 170259568
2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170259319
2-[(3R)-3-[[6-(2-hydroxy-4-propan-2-ylphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 178141032
5-chloro-3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 171852585
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
3-fluoro-2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 171852590
2-[8-[(2-hydroxycyclohexyl)amino]pyrido[2,3-d]pyridazin-5-yl]-3,5-dimethylphenol
CID 170258878
4-chloro-N-(1-ethylpiperidin-3-yl)phthalazin-1-amine
CID 62142127

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid (CID 170259070) is 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid is Cc1cc(Cl)cc(O)c1-c1nnc(NC2CCCN(CC(=O)O)C2)c2cccnc12.
What is the InChIKey of 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid?
The InChIKey is LWCRRUGXZIEGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-12-8-13(22)9-16(28)18(12)20-19-15(5-2-6-23-19)21(26-25-20)24-14-4-3-7-27(10-14)11-17(29)30/h2,5-6,8-9,14,28H,3-4,7,10-11H2,1H3,(H,24,26)(H,29,30).
What are the key properties of 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid?
2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 427.89 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[8-(4-chloro-2-hydroxy-6-methylphenyl)pyrido[2,3-d]pyridazin-5-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 170259070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).