N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine

C22H20F3N5 — CID 159266152

IUPACN-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine
SMILESCCCCNc1nc(-c2nn(Cc3ccccc3F)c3c(F)cccc23)ncc1F
InChIInChI=1S/C22H20F3N5/c1-2-3-11-26-21-18(25)12-27-22(28-21)19-15-8-6-10-17(24)20(15)30(29-19)13-14-7-4-5-9-16(14)23/h4-10,12H,2-3,11,13H2,1H3,(H,26,27,28)
InChIKeyWMAUESIINJRILD-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.17
Rot. Bonds7

About N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine

N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine (PubChem CID 159266152) has the molecular formula C22H20F3N5 and a molecular weight of 411.43 g/mol. Its IUPAC name is N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine
PubChem CID159266152
Molecular FormulaC22H20F3N5
Molecular Weight411.43 g/mol
Exact Mass411.17
IUPAC NameN-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine
SMILESCCCCNc1nc(-c2nn(Cc3ccccc3F)c3c(F)cccc23)ncc1F
InChIInChI=1S/C22H20F3N5/c1-2-3-11-26-21-18(25)12-27-22(28-21)19-15-8-6-10-17(24)20(15)30(29-19)13-14-7-4-5-9-16(14)23/h4-10,12H,2-3,11,13H2,1H3,(H,26,27,28)
InChIKeyWMAUESIINJRILD-UHFFFAOYSA-N
XLogP5.17
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-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 N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?
The IUPAC name of N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine (CID 159266152) is N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine is CCCCNc1nc(-c2nn(Cc3ccccc3F)c3c(F)cccc23)ncc1F.
What is the InChIKey of N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?
The InChIKey is WMAUESIINJRILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5/c1-2-3-11-26-21-18(25)12-27-22(28-21)19-15-8-6-10-17(24)20(15)30(29-19)13-14-7-4-5-9-16(14)23/h4-10,12H,2-3,11,13H2,1H3,(H,26,27,28).
What are the key properties of N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine?
N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine has a molecular weight of 411.43 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 159266152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).