N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide

C24H26FN7O — CID 126491297

IUPACN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide
SMILESCN(C(=O)C(C)(C)C)c1cnc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)nc1N
InChIInChI=1S/C24H26FN7O/c1-24(2,3)23(33)31(4)20-13-28-22(29-21(20)26)18-12-19(17-10-7-11-27-17)32(30-18)14-15-8-5-6-9-16(15)25/h5-10,12-13H,11,14H2,1-4H3,(H2,26,28,29)
InChIKeyVMGYKHWBORMWIT-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.48
Rot. Bonds5

About N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide (PubChem CID 126491297) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide
PubChem CID126491297
Molecular FormulaC24H26FN7O
Molecular Weight447.52 g/mol
Exact Mass447.22
IUPAC NameN-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide
SMILESCN(C(=O)C(C)(C)C)c1cnc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)nc1N
InChIInChI=1S/C24H26FN7O/c1-24(2,3)23(33)31(4)20-13-28-22(29-21(20)26)18-12-19(17-10-7-11-27-17)32(30-18)14-15-8-5-6-9-16(15)25/h5-10,12-13H,11,14H2,1-4H3,(H2,26,28,29)
InChIKeyVMGYKHWBORMWIT-UHFFFAOYSA-N
XLogP3.48
TPSA102.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2-methyl-3H-1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide
CID 129169609
N-butyl-5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 145046937
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 68642360
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-fluorocyclopropane-1-carboxamide
CID 71622426
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide
CID 68642150
cyclohexanecarboxylic acid;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 144707681
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-3-ylpyrimidin-4-amine
CID 56597271
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]acetic acid
CID 90446123
diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate
CID 90425434
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]pyrimidin-5-yl]-1-cyanocyclopropane-1-carboxamide
CID 71622705
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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide?
The IUPAC name of 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) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide?
The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide is CN(C(=O)C(C)(C)C)c1cnc(-c2cc(C3=NCC=C3)n(Cc3ccccc3F)n2)nc1N.
What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide?
The InChIKey is VMGYKHWBORMWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-24(2,3)23(33)31(4)20-13-28-22(29-21(20)26)18-12-19(17-10-7-11-27-17)32(30-18)14-15-8-5-6-9-16(15)25/h5-10,12-13H,11,14H2,1-4H3,(H2,26,28,29).
What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide?
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide has a molecular weight of 447.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 126491297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).