3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine

C21H24Cl2N4O — CID 72706848

IUPAC3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine
SMILESCC(C#Cc1cnc(N)c(O[C@H](C)c2c(Cl)cccc2Cl)c1)N1CCNCC1
InChIInChI=1S/C21H24Cl2N4O/c1-14(27-10-8-25-9-11-27)6-7-16-12-19(21(24)26-13-16)28-15(2)20-17(22)4-3-5-18(20)23/h3-5,12-15,25H,8-11H2,1-2H3,(H2,24,26)/t14?,15-/m1/s1
InChIKeyDFNPEWWQFQTZOS-YSSOQSIOSA-N
MW419.36 g/mol
LogP3.76
Rot. Bonds4

About 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine

3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine (PubChem CID 72706848) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine
PubChem CID72706848
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine
SMILESCC(C#Cc1cnc(N)c(O[C@H](C)c2c(Cl)cccc2Cl)c1)N1CCNCC1
InChIInChI=1S/C21H24Cl2N4O/c1-14(27-10-8-25-9-11-27)6-7-16-12-19(21(24)26-13-16)28-15(2)20-17(22)4-3-5-18(20)23/h3-5,12-15,25H,8-11H2,1-2H3,(H2,24,26)/t14?,15-/m1/s1
InChIKeyDFNPEWWQFQTZOS-YSSOQSIOSA-N
XLogP3.76
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine
CID 72706720
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine
CID 72706719
3-[1-(2,6-dichlorophenyl)ethoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 174502015
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(2-piperazin-1-ylpyrimidin-5-yl)pyridin-2-amine
CID 58688098
3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynamide
CID 69459031
3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]pyridin-2-amine
CID 141396970
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine
CID 78321237
[3-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 21110839
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)pyridin-2-amine
CID 123306636
CID 174733462
CID 174733462
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-2-methoxyphenyl]-piperazin-1-ylmethanone
CID 58688179
3-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]prop-2-ynylurea
CID 21111143

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine (CID 72706848) is 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine is CC(C#Cc1cnc(N)c(O[C@H](C)c2c(Cl)cccc2Cl)c1)N1CCNCC1.
What is the InChIKey of 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine?
The InChIKey is DFNPEWWQFQTZOS-YSSOQSIOSA-N. The full InChI is InChI=1S/C21H24Cl2N4O/c1-14(27-10-8-25-9-11-27)6-7-16-12-19(21(24)26-13-16)28-15(2)20-17(22)4-3-5-18(20)23/h3-5,12-15,25H,8-11H2,1-2H3,(H2,24,26)/t14?,15-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine?
3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine has a molecular weight of 419.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichlorophenyl)ethoxy]-5-(3-piperazin-1-ylbut-1-ynyl)pyridin-2-amine is sourced from PubChem (CID 72706848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).