6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane

C15H25F3N6 — CID 177317893

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane
SMILESCC.CN1CCN(c2nc(N)c(F)c(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C13H19F3N6.C2H6/c1-20-4-6-21(7-5-20)12-18-10(17)9(14)11(19-12)22-3-2-13(15,16)8-22;1-2/h2-8H2,1H3,(H2,17,18,19);1-2H3
InChIKeyZRPJCXARICRUQS-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.82
Rot. Bonds2

About 6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane

6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane (PubChem CID 177317893) has the molecular formula C15H25F3N6 and a molecular weight of 346.40 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane
PubChem CID177317893
Molecular FormulaC15H25F3N6
Molecular Weight346.40 g/mol
Exact Mass346.21
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane
SMILESCC.CN1CCN(c2nc(N)c(F)c(N3CCC(F)(F)C3)n2)CC1
InChIInChI=1S/C13H19F3N6.C2H6/c1-20-4-6-21(7-5-20)12-18-10(17)9(14)11(19-12)22-3-2-13(15,16)8-22;1-2/h2-8H2,1H3,(H2,17,18,19);1-2H3
InChIKeyZRPJCXARICRUQS-UHFFFAOYSA-N
XLogP1.82
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane (CID 177317893) is 6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane is CC.CN1CCN(c2nc(N)c(F)c(N3CCC(F)(F)C3)n2)CC1.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane?
The InChIKey is ZRPJCXARICRUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N6.C2H6/c1-20-4-6-21(7-5-20)12-18-10(17)9(14)11(19-12)22-3-2-13(15,16)8-22;1-2/h2-8H2,1H3,(H2,17,18,19);1-2H3.
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane?
6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane has a molecular weight of 346.40 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine;ethane is sourced from PubChem (CID 177317893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).