3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine

C22H25Cl2FN4O — CID 72706720

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine
SMILESCC(C#Cc1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCN(C)CC1
InChIInChI=1S/C22H25Cl2FN4O/c1-14(29-10-8-28(3)9-11-29)4-5-16-12-19(22(26)27-13-16)30-15(2)20-17(23)6-7-18(25)21(20)24/h6-7,12-15H,8-11H2,1-3H3,(H2,26,27)/t14?,15-/m1/s1
InChIKeyBSNLPOOYGJRXOT-YSSOQSIOSA-N
MW451.37 g/mol
LogP4.24
Rot. Bonds4

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine (PubChem CID 72706720) has the molecular formula C22H25Cl2FN4O and a molecular weight of 451.37 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine
PubChem CID72706720
Molecular FormulaC22H25Cl2FN4O
Molecular Weight451.37 g/mol
Exact Mass450.14
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine
SMILESCC(C#Cc1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCN(C)CC1
InChIInChI=1S/C22H25Cl2FN4O/c1-14(29-10-8-28(3)9-11-29)4-5-16-12-19(22(26)27-13-16)30-15(2)20-17(23)6-7-18(25)21(20)24/h6-7,12-15H,8-11H2,1-3H3,(H2,26,27)/t14?,15-/m1/s1
InChIKeyBSNLPOOYGJRXOT-YSSOQSIOSA-N
XLogP4.24
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine (CID 72706720) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine is CC(C#Cc1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1)N1CCN(C)CC1.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine?
The InChIKey is BSNLPOOYGJRXOT-YSSOQSIOSA-N. The full InChI is InChI=1S/C22H25Cl2FN4O/c1-14(29-10-8-28(3)9-11-29)4-5-16-12-19(22(26)27-13-16)30-15(2)20-17(23)6-7-18(25)21(20)24/h6-7,12-15H,8-11H2,1-3H3,(H2,26,27)/t14?,15-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine has a molecular weight of 451.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[3-(4-methylpiperazin-1-yl)but-1-ynyl]pyridin-2-amine is sourced from PubChem (CID 72706720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).