3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine

C25H29Cl2FN6O2 — CID 78319979

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine
SMILESCOc1nc(N2CCN(C(C)C)CC2)ncc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C25H29Cl2FN6O2/c1-14(2)33-7-9-34(10-8-33)25-31-13-17(24(32-25)35-4)16-11-20(23(29)30-12-16)36-15(3)21-18(26)5-6-19(28)22(21)27/h5-6,11-15H,7-10H2,1-4H3,(H2,29,30)
InChIKeyFZVSGAVTEHKLAJ-UHFFFAOYSA-N
MW535.45 g/mol
LogP5.25
Rot. Bonds7

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine (PubChem CID 78319979) has the molecular formula C25H29Cl2FN6O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine
PubChem CID78319979
Molecular FormulaC25H29Cl2FN6O2
Molecular Weight535.45 g/mol
Exact Mass534.17
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine
SMILESCOc1nc(N2CCN(C(C)C)CC2)ncc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C25H29Cl2FN6O2/c1-14(2)33-7-9-34(10-8-33)25-31-13-17(24(32-25)35-4)16-11-20(23(29)30-12-16)36-15(3)21-18(26)5-6-19(28)22(21)27/h5-6,11-15H,7-10H2,1-4H3,(H2,29,30)
InChIKeyFZVSGAVTEHKLAJ-UHFFFAOYSA-N
XLogP5.25
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine (CID 78319979) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine is COc1nc(N2CCN(C(C)C)CC2)ncc1-c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine?
The InChIKey is FZVSGAVTEHKLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN6O2/c1-14(2)33-7-9-34(10-8-33)25-31-13-17(24(32-25)35-4)16-11-20(23(29)30-12-16)36-15(3)21-18(26)5-6-19(28)22(21)27/h5-6,11-15H,7-10H2,1-4H3,(H2,29,30).
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine has a molecular weight of 535.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[4-methoxy-2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]pyridin-2-amine is sourced from PubChem (CID 78319979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).