4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine

C22H22ClF2N5 — CID 70681360

IUPAC4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H22ClF2N5/c1-14-13-26-22(28-21(14)15-3-5-18(24)17(23)11-15)27-16-4-6-20(19(25)12-16)30-9-7-29(2)8-10-30/h3-6,11-13H,7-10H2,1-2H3,(H,26,27,28)
InChIKeyUWVFEAIHJGJFDY-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.88
Rot. Bonds4

About 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine

4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (PubChem CID 70681360) has the molecular formula C22H22ClF2N5 and a molecular weight of 429.90 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
PubChem CID70681360
Molecular FormulaC22H22ClF2N5
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H22ClF2N5/c1-14-13-26-22(28-21(14)15-3-5-18(24)17(23)11-15)27-16-4-6-20(19(25)12-16)30-9-7-29(2)8-10-30/h3-6,11-13H,7-10H2,1-2H3,(H,26,27,28)
InChIKeyUWVFEAIHJGJFDY-UHFFFAOYSA-N
XLogP4.88
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine (CID 70681360) is 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
The InChIKey is UWVFEAIHJGJFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5/c1-14-13-26-22(28-21(14)15-3-5-18(24)17(23)11-15)27-16-4-6-20(19(25)12-16)30-9-7-29(2)8-10-30/h3-6,11-13H,7-10H2,1-2H3,(H,26,27,28).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine?
4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine has a molecular weight of 429.90 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 70681360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).