4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C28H26FN9O — CID 25221255

IUPAC4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCNCC6)c5)n4)cc3)n2)cn1
InChIInChI=1S/C28H26FN9O/c1-39-26-7-2-19(17-32-26)27-33-18-38(36-27)23-5-3-22(4-6-23)34-28-31-9-8-25(35-28)20-14-21(29)16-24(15-20)37-12-10-30-11-13-37/h2-9,14-18,30H,10-13H2,1H3,(H,31,34,35)
InChIKeyYXSJBJVBDDFVOA-UHFFFAOYSA-N
MW523.58 g/mol
LogP4.09
Rot. Bonds7

About 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 25221255) has the molecular formula C28H26FN9O and a molecular weight of 523.58 g/mol. Its IUPAC name is 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID25221255
Molecular FormulaC28H26FN9O
Molecular Weight523.58 g/mol
Exact Mass523.22
IUPAC Name4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCNCC6)c5)n4)cc3)n2)cn1
InChIInChI=1S/C28H26FN9O/c1-39-26-7-2-19(17-32-26)27-33-18-38(36-27)23-5-3-22(4-6-23)34-28-31-9-8-25(35-28)20-14-21(29)16-24(15-20)37-12-10-30-11-13-37/h2-9,14-18,30H,10-13H2,1H3,(H,31,34,35)
InChIKeyYXSJBJVBDDFVOA-UHFFFAOYSA-N
XLogP4.09
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-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 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 25221255) is 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is COc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCNCC6)c5)n4)cc3)n2)cn1.
What is the InChIKey of 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is YXSJBJVBDDFVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9O/c1-39-26-7-2-19(17-32-26)27-33-18-38(36-27)23-5-3-22(4-6-23)34-28-31-9-8-25(35-28)20-14-21(29)16-24(15-20)37-12-10-30-11-13-37/h2-9,14-18,30H,10-13H2,1H3,(H,31,34,35).
What are the key properties of 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 523.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-piperazin-1-ylphenyl)-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25221255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).