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

Related Compounds

N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 145046937
butane;2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethanol
CID 145046999
N-[4,6-diamino-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]-2-methoxyacetamide
CID 153407857
2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidine-4,5,6-triamine
CID 146746253
2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-2-ylpyrimidin-4-amine
CID 130405195
1-[(2-fluorophenyl)methyl]-3-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-5-carbonitrile
CID 118697557
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285652
[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methylpyrimidin-5-yl] hydrogen carbonate
CID 66613961
2-[1-[(2-fluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidine-5-carbonitrile
CID 86732462
3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 118150194
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;2-methylpropane
CID 144707756
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol
CID 90446035

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).