[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone

C28H27N5O — CID 58599465

IUPAC[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)n2)cc1
InChIInChI=1S/C28H27N5O/c1-21-7-9-22(10-8-21)26-15-16-29-28(31-26)30-24-13-11-23(12-14-24)27(34)33-19-17-32(18-20-33)25-5-3-2-4-6-25/h2-16H,17-20H2,1H3,(H,29,30,31)
InChIKeyAMOLBBDHZLDZRC-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.16
Rot. Bonds5

About [4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone

[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 58599465) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is [4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID58599465
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)n2)cc1
InChIInChI=1S/C28H27N5O/c1-21-7-9-22(10-8-21)26-15-16-29-28(31-26)30-24-13-11-23(12-14-24)27(34)33-19-17-32(18-20-33)25-5-3-2-4-6-25/h2-16H,17-20H2,1H3,(H,29,30,31)
InChIKeyAMOLBBDHZLDZRC-UHFFFAOYSA-N
XLogP5.16
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247
[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 67037243
[4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037350
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 58716700
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599486
acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
CID 142946245
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599479
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 91258060
[4-[6-methyl-2-(methylamino)pyrimidin-4-yl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 121496815

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone (CID 58599465) is [4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)n2)cc1.
What is the InChIKey of [4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is AMOLBBDHZLDZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-21-7-9-22(10-8-21)26-15-16-29-28(31-26)30-24-13-11-23(12-14-24)27(34)33-19-17-32(18-20-33)25-5-3-2-4-6-25/h2-16H,17-20H2,1H3,(H,29,30,31).
What are the key properties of [4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 449.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 58599465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).