4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide

C32H32N6O4 — CID 58716591

IUPAC4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCN(C(C)=O)CC5)cc4)n3)cc2)c1
InChIInChI=1S/C32H32N6O4/c1-22(39)37-16-18-38(19-17-37)31(41)26-10-12-27(13-11-26)35-32-33-15-14-29(36-32)24-6-8-25(9-7-24)30(40)34-21-23-4-3-5-28(20-23)42-2/h3-15,20H,16-19,21H2,1-2H3,(H,34,40)(H,33,35,36)
InChIKeyJTXPQTCWDHXQAM-UHFFFAOYSA-N
MW564.65 g/mol
LogP4.13
Rot. Bonds8

About 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide

4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide (PubChem CID 58716591) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide
PubChem CID58716591
Molecular FormulaC32H32N6O4
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Name4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCN(C(C)=O)CC5)cc4)n3)cc2)c1
InChIInChI=1S/C32H32N6O4/c1-22(39)37-16-18-38(19-17-37)31(41)26-10-12-27(13-11-26)35-32-33-15-14-29(36-32)24-6-8-25(9-7-24)30(40)34-21-23-4-3-5-28(20-23)42-2/h3-15,20H,16-19,21H2,1-2H3,(H,34,40)(H,33,35,36)
InChIKeyJTXPQTCWDHXQAM-UHFFFAOYSA-N
XLogP4.13
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
N-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylbenzamide
CID 59673307
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855
N-[(3-methoxyphenyl)methyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 53098915
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
N'-ethyl-4-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 178034949
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53078315
4-[(3-methoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730110
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 58716573
N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane
CID 142145466
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide (CID 58716591) is 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide is COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCN(C(C)=O)CC5)cc4)n3)cc2)c1.
What is the InChIKey of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide?
The InChIKey is JTXPQTCWDHXQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-22(39)37-16-18-38(19-17-37)31(41)26-10-12-27(13-11-26)35-32-33-15-14-29(36-32)24-6-8-25(9-7-24)30(40)34-21-23-4-3-5-28(20-23)42-2/h3-15,20H,16-19,21H2,1-2H3,(H,34,40)(H,33,35,36).
What are the key properties of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide?
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide has a molecular weight of 564.65 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 58716591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).