N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide

C28H24FN7O — CID 143251258

IUPACN-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide
SMILESCc1[nH]nc(-c2cccc(NC(=O)c3ccccc3F)c2)c1-c1ccnc(Nc2cccc(CN)c2)n1
InChIInChI=1S/C28H24FN7O/c1-17-25(24-12-13-31-28(34-24)33-20-8-4-6-18(14-20)16-30)26(36-35-17)19-7-5-9-21(15-19)32-27(37)22-10-2-3-11-23(22)29/h2-15H,16,30H2,1H3,(H,32,37)(H,35,36)(H,31,33,34)
InChIKeyRNBZMKWFMPWDNV-UHFFFAOYSA-N
MW493.55 g/mol
LogP5.44
Rot. Bonds7

About N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide

N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide (PubChem CID 143251258) has the molecular formula C28H24FN7O and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide
PubChem CID143251258
Molecular FormulaC28H24FN7O
Molecular Weight493.55 g/mol
Exact Mass493.20
IUPAC NameN-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide
SMILESCc1[nH]nc(-c2cccc(NC(=O)c3ccccc3F)c2)c1-c1ccnc(Nc2cccc(CN)c2)n1
InChIInChI=1S/C28H24FN7O/c1-17-25(24-12-13-31-28(34-24)33-20-8-4-6-18(14-20)16-30)26(36-35-17)19-7-5-9-21(15-19)32-27(37)22-10-2-3-11-23(22)29/h2-15H,16,30H2,1H3,(H,32,37)(H,35,36)(H,31,33,34)
InChIKeyRNBZMKWFMPWDNV-UHFFFAOYSA-N
XLogP5.44
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide
CID 59513860
2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67006303
2,6-difluoro-N-[3-[3-[2-[3-(2-sulfamoylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529220
2,6-difluoro-N-[3-[3-[2-[3-[(2-methylsulfonylethylamino)methyl]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 59513874
2,6-difluoro-N-[3-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 59513751
N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2-thiophen-3-ylacetamide
CID 68680812
2-fluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 52934063
2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 940632
2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 143251321
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide
CID 24877441
2-chloro-5-fluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 59513749
N-[3-(aminomethyl)phenyl]-3-hydroxy-2-methylbenzamide
CID 82827341

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide (CID 143251258) is N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide is Cc1[nH]nc(-c2cccc(NC(=O)c3ccccc3F)c2)c1-c1ccnc(Nc2cccc(CN)c2)n1.
What is the InChIKey of N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide?
The InChIKey is RNBZMKWFMPWDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O/c1-17-25(24-12-13-31-28(34-24)33-20-8-4-6-18(14-20)16-30)26(36-35-17)19-7-5-9-21(15-19)32-27(37)22-10-2-3-11-23(22)29/h2-15H,16,30H2,1H3,(H,32,37)(H,35,36)(H,31,33,34).
What are the key properties of N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide?
N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide has a molecular weight of 493.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 143251258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).