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

C29H28N6O2 — CID 24878247

IUPACN-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(c5ccccc5)CC4)c3)n2)cc1
InChIInChI=1S/C29H28N6O2/c1-21(36)31-24-12-10-22(11-13-24)27-14-15-30-29(33-27)32-25-7-5-6-23(20-25)28(37)35-18-16-34(17-19-35)26-8-3-2-4-9-26/h2-15,20H,16-19H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyRLRLYAJXQRQJTJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.81
Rot. Bonds6

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

N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 24878247) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
PubChem CID24878247
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC NameN-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(c5ccccc5)CC4)c3)n2)cc1
InChIInChI=1S/C29H28N6O2/c1-21(36)31-24-12-10-22(11-13-24)27-14-15-30-29(33-27)32-25-7-5-6-23(20-25)28(37)35-18-16-34(17-19-35)26-8-3-2-4-9-26/h2-15,20H,16-19H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyRLRLYAJXQRQJTJ-UHFFFAOYSA-N
XLogP4.81
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
CID 142946245
N-[3-acetamido-5-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17489391
N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid
CID 161408755
[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 170970809
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 58716700
N-[4-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylbenzoyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
CID 162259946
[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 67037243
3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[(4-fluorophenyl)methyl]-N-phenylbenzamide
CID 69192460
(2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide
CID 10460537
N-[3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]phenyl]-2-bromobenzamide
CID 24877441

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide (CID 24878247) is N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(c5ccccc5)CC4)c3)n2)cc1.
What is the InChIKey of N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is RLRLYAJXQRQJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-21(36)31-24-12-10-22(11-13-24)27-14-15-30-29(33-27)32-25-7-5-6-23(20-25)28(37)35-18-16-34(17-19-35)26-8-3-2-4-9-26/h2-15,20H,16-19H2,1H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide?
N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 4.81, 6 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-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 24878247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).