N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide

C23H21ClFN7O — CID 175501776

IUPACN-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide
SMILESCc1cnc(Nc2ccc(F)cc2Cl)nc1-n1cc(C(=O)NCCc2ccccc2N)cn1
InChIInChI=1S/C23H21ClFN7O/c1-14-11-28-23(30-20-7-6-17(25)10-18(20)24)31-21(14)32-13-16(12-29-32)22(33)27-9-8-15-4-2-3-5-19(15)26/h2-7,10-13H,8-9,26H2,1H3,(H,27,33)(H,28,30,31)
InChIKeyLHFQMDJTKBCDLH-UHFFFAOYSA-N
MW465.92 g/mol
LogP4.06
Rot. Bonds7

About N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide

N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide (PubChem CID 175501776) has the molecular formula C23H21ClFN7O and a molecular weight of 465.92 g/mol. Its IUPAC name is N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide
PubChem CID175501776
Molecular FormulaC23H21ClFN7O
Molecular Weight465.92 g/mol
Exact Mass465.15
IUPAC NameN-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide
SMILESCc1cnc(Nc2ccc(F)cc2Cl)nc1-n1cc(C(=O)NCCc2ccccc2N)cn1
InChIInChI=1S/C23H21ClFN7O/c1-14-11-28-23(30-20-7-6-17(25)10-18(20)24)31-21(14)32-13-16(12-29-32)22(33)27-9-8-15-4-2-3-5-19(15)26/h2-7,10-13H,8-9,26H2,1H3,(H,27,33)(H,28,30,31)
InChIKeyLHFQMDJTKBCDLH-UHFFFAOYSA-N
XLogP4.06
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide
CID 175501745
1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(3-chlorophenyl)methyl]pyrrole-3-carboxamide
CID 145213430
N-[2-(2-chlorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 50772841
6-amino-5-chloro-N-[2-(2-methylphenyl)ethyl]pyridine-3-carboxamide
CID 78990903
2-(4-chloro-2-methylanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109260068
3,4-dichloro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 27837884
N-[2-(2-methoxyphenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 27757113
2-(2-chloroanilino)-N-[2-(2-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 109172487
5-(4-chloro-2-methylanilino)-N-[2-(2-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 109236280
2-(2-methoxy-5-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 109260242
4-fluoro-2-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 115745181
2-(2-chloroanilino)-N-(2,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268688

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide (CID 175501776) is N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide is Cc1cnc(Nc2ccc(F)cc2Cl)nc1-n1cc(C(=O)NCCc2ccccc2N)cn1.
What is the InChIKey of N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is LHFQMDJTKBCDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O/c1-14-11-28-23(30-20-7-6-17(25)10-18(20)24)31-21(14)32-13-16(12-29-32)22(33)27-9-8-15-4-2-3-5-19(15)26/h2-7,10-13H,8-9,26H2,1H3,(H,27,33)(H,28,30,31).
What are the key properties of N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide?
N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 465.92 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 175501776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).