4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C22H27F2N7 — CID 155534334

IUPAC4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCCCn1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2F)cn1
InChIInChI=1S/C22H27F2N7/c1-3-4-7-31-15-16(13-26-31)21-19(24)14-25-22(28-21)27-17-5-6-20(18(23)12-17)30-10-8-29(2)9-11-30/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,25,27,28)
InChIKeyUICBARGTTGXSKZ-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.91
Rot. Bonds7

About 4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 155534334) has the molecular formula C22H27F2N7 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID155534334
Molecular FormulaC22H27F2N7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Name4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCCCn1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2F)cn1
InChIInChI=1S/C22H27F2N7/c1-3-4-7-31-15-16(13-26-31)21-19(24)14-25-22(28-21)27-17-5-6-20(18(23)12-17)30-10-8-29(2)9-11-30/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,25,27,28)
InChIKeyUICBARGTTGXSKZ-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 4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 155534334) is 4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCCCn1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2F)cn1.
What is the InChIKey of 4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is UICBARGTTGXSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7/c1-3-4-7-31-15-16(13-26-31)21-19(24)14-25-22(28-21)27-17-5-6-20(18(23)12-17)30-10-8-29(2)9-11-30/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,25,27,28).
What are the key properties of 4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]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 4-(1-butylpyrazol-4-yl)-5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 155534334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).