3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide

C32H26FN5O2 — CID 69192460

IUPAC3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)N(Cc4ccc(F)cc4)c4ccccc4)c3)n2)cc1
InChIInChI=1S/C32H26FN5O2/c1-22(39)35-27-16-12-24(13-17-27)30-18-19-34-32(37-30)36-28-7-5-6-25(20-28)31(40)38(29-8-3-2-4-9-29)21-23-10-14-26(33)15-11-23/h2-20H,21H2,1H3,(H,35,39)(H,34,36,37)
InChIKeySHYLCQWIKSRKPV-UHFFFAOYSA-N
MW531.59 g/mol
LogP6.83
Rot. Bonds8

About 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide

3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide (PubChem CID 69192460) has the molecular formula C32H26FN5O2 and a molecular weight of 531.59 g/mol. Its IUPAC name is 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide
PubChem CID69192460
Molecular FormulaC32H26FN5O2
Molecular Weight531.59 g/mol
Exact Mass531.21
IUPAC Name3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)N(Cc4ccc(F)cc4)c4ccccc4)c3)n2)cc1
InChIInChI=1S/C32H26FN5O2/c1-22(39)35-27-16-12-24(13-17-27)30-18-19-34-32(37-30)36-28-7-5-6-25(20-28)31(40)38(29-8-3-2-4-9-29)21-23-10-14-26(33)15-11-23/h2-20H,21H2,1H3,(H,35,39)(H,34,36,37)
InChIKeySHYLCQWIKSRKPV-UHFFFAOYSA-N
XLogP6.83
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)methyl]benzamide
CID 141186023
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperidine-4-carboxamide
CID 69102663
N-[3-[[4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112891467
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide
CID 24877441
2-(3-acetamidoanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305715
2-(4-acetamidoanilino)-N-ethyl-N-phenylpyrimidine-4-carboxamide
CID 109315894
4-(2-anilinopyrimidin-4-yl)-N-phenylbenzamide
CID 10090314
3-acetamido-N-ethyl-N-phenylbenzamide
CID 17221925
3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42859475
N-[1-[2-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]ethyl]benzamide
CID 140543628

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide?
The IUPAC name of 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide (CID 69192460) is 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide?
The canonical SMILES for 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide is CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)N(Cc4ccc(F)cc4)c4ccccc4)c3)n2)cc1.
What is the InChIKey of 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide?
The InChIKey is SHYLCQWIKSRKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O2/c1-22(39)35-27-16-12-24(13-17-27)30-18-19-34-32(37-30)36-28-7-5-6-25(20-28)31(40)38(29-8-3-2-4-9-29)21-23-10-14-26(33)15-11-23/h2-20H,21H2,1H3,(H,35,39)(H,34,36,37).
What are the key properties of 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide?
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide has a molecular weight of 531.59 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide is sourced from PubChem (CID 69192460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).