N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine

C22H27F2N7 — CID 155514666

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCn1cc(-c2nc(Nc3ccc(N4CCN(CC)CC4)c(F)c3)ncc2F)cn1
InChIInChI=1S/C22H27F2N7/c1-3-7-31-15-16(13-26-31)21-19(24)14-25-22(28-21)27-17-5-6-20(18(23)12-17)30-10-8-29(4-2)9-11-30/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,25,27,28)
InChIKeyCLCFVJBUQBWRER-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.91
Rot. Bonds7

About N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine

N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155514666) has the molecular formula C22H27F2N7 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155514666
Molecular FormulaC22H27F2N7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCCn1cc(-c2nc(Nc3ccc(N4CCN(CC)CC4)c(F)c3)ncc2F)cn1
InChIInChI=1S/C22H27F2N7/c1-3-7-31-15-16(13-26-31)21-19(24)14-25-22(28-21)27-17-5-6-20(18(23)12-17)30-10-8-29(4-2)9-11-30/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,25,27,28)
InChIKeyCLCFVJBUQBWRER-UHFFFAOYSA-N
XLogP3.91
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine (CID 155514666) is N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine is CCCn1cc(-c2nc(Nc3ccc(N4CCN(CC)CC4)c(F)c3)ncc2F)cn1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is CLCFVJBUQBWRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7/c1-3-7-31-15-16(13-26-31)21-19(24)14-25-22(28-21)27-17-5-6-20(18(23)12-17)30-10-8-29(4-2)9-11-30/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,25,27,28).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine?
N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 427.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-5-fluoro-4-(1-propylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155514666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).