N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine

C22H22F2N6 — CID 145046937

IUPACN-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine
SMILESCCCCNc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C22H22F2N6/c1-2-3-10-26-21-17(24)13-27-22(28-21)19-12-20(18-9-6-11-25-18)30(29-19)14-15-7-4-5-8-16(15)23/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,26,27,28)
InChIKeyDWEVXZUDBUEXHO-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.24
Rot. Bonds8

About N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine

N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 145046937) has the molecular formula C22H22F2N6 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine
PubChem CID145046937
Molecular FormulaC22H22F2N6
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine
SMILESCCCCNc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C22H22F2N6/c1-2-3-10-26-21-17(24)13-27-22(28-21)19-12-20(18-9-6-11-25-18)30(29-19)14-15-7-4-5-8-16(15)23/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,26,27,28)
InChIKeyDWEVXZUDBUEXHO-UHFFFAOYSA-N
XLogP4.24
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-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-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide
CID 126491297
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-butyl-5-fluoro-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-4-amine
CID 159266152
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-1,2-oxazole-3-carboxamide
CID 126491241
2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid
CID 90446178
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide
CID 138737682
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-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;toluene
CID 144707685
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-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol
CID 90446035
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine
CID 90446389
3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 118150194

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine (CID 145046937) is N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine is CCCCNc1nc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is DWEVXZUDBUEXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6/c1-2-3-10-26-21-17(24)13-27-22(28-21)19-12-20(18-9-6-11-25-18)30(29-19)14-15-7-4-5-8-16(15)23/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,26,27,28).
What are the key properties of N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine?
N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 408.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 145046937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).