2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine

C12H11ClFN5 — CID 126686917

IUPAC2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine
SMILESC/C=C(Cl)\C=C1\C(c2ncc(F)c(N)n2)=CN=C1N
InChIInChI=1S/C12H11ClFN5/c1-2-6(13)3-7-8(4-17-10(7)15)12-18-5-9(14)11(16)19-12/h2-5H,1H3,(H2,15,17)(H2,16,18,19)/b6-2+,7-3-
InChIKeyVAGNRTAGANGYMF-BPMFVRGZSA-N
MW279.71 g/mol
LogP1.98
Rot. Bonds2

About 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine

2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine (PubChem CID 126686917) has the molecular formula C12H11ClFN5 and a molecular weight of 279.71 g/mol. Its IUPAC name is 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine
PubChem CID126686917
Molecular FormulaC12H11ClFN5
Molecular Weight279.71 g/mol
Exact Mass279.07
IUPAC Name2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine
SMILESC/C=C(Cl)\C=C1\C(c2ncc(F)c(N)n2)=CN=C1N
InChIInChI=1S/C12H11ClFN5/c1-2-6(13)3-7-8(4-17-10(7)15)12-18-5-9(14)11(16)19-12/h2-5H,1H3,(H2,15,17)(H2,16,18,19)/b6-2+,7-3-
InChIKeyVAGNRTAGANGYMF-BPMFVRGZSA-N
XLogP1.98
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine (CID 126686917) is 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine is C/C=C(Cl)\C=C1\C(c2ncc(F)c(N)n2)=CN=C1N.
What is the InChIKey of 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is VAGNRTAGANGYMF-BPMFVRGZSA-N. The full InChI is InChI=1S/C12H11ClFN5/c1-2-6(13)3-7-8(4-17-10(7)15)12-18-5-9(14)11(16)19-12/h2-5H,1H3,(H2,15,17)(H2,16,18,19)/b6-2+,7-3-.
What are the key properties of 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine?
2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 279.71 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 126686917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).