N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide

C25H26N6O3 — CID 24877098

IUPACN-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)n2)cc1
InChIInChI=1S/C25H26N6O3/c1-17(32)27-21-8-6-19(7-9-21)23-10-11-26-25(29-23)28-22-5-3-4-20(16-22)24(34)31-14-12-30(13-15-31)18(2)33/h3-11,16H,12-15H2,1-2H3,(H,27,32)(H,26,28,29)
InChIKeyPVTRYSVXUGKKRZ-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.15
Rot. Bonds5

About N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide

N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 24877098) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
PubChem CID24877098
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC NameN-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)n2)cc1
InChIInChI=1S/C25H26N6O3/c1-17(32)27-21-8-6-19(7-9-21)23-10-11-26-25(29-23)28-22-5-3-4-20(16-22)24(34)31-14-12-30(13-15-31)18(2)33/h3-11,16H,12-15H2,1-2H3,(H,27,32)(H,26,28,29)
InChIKeyPVTRYSVXUGKKRZ-UHFFFAOYSA-N
XLogP3.15
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 170970809
acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
CID 142946245
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 58716591
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide
CID 24877441
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792
1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58721811
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide
CID 69192460
methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate
CID 109169096
N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane
CID 142145466

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide (CID 24877098) is N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)n2)cc1.
What is the InChIKey of N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is PVTRYSVXUGKKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-17(32)27-21-8-6-19(7-9-21)23-10-11-26-25(29-23)28-22-5-3-4-20(16-22)24(34)31-14-12-30(13-15-31)18(2)33/h3-11,16H,12-15H2,1-2H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide?
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 458.52 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 24877098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).