N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

C28H32N6O2 — CID 68535268

IUPACN-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)CC=Cc3ccccc3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H32N6O2/c1-22(35)29-15-16-30-25-21-26(32-28(31-25)24-12-6-3-7-13-24)33-17-19-34(20-18-33)27(36)14-8-11-23-9-4-2-5-10-23/h2-13,21H,14-20H2,1H3,(H,29,35)(H,30,31,32)
InChIKeySDHWJNZNDQOIIT-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.44
Rot. Bonds9

About N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 68535268) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID68535268
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC NameN-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)CC=Cc3ccccc3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C28H32N6O2/c1-22(35)29-15-16-30-25-21-26(32-28(31-25)24-12-6-3-7-13-24)33-17-19-34(20-18-33)27(36)14-8-11-23-9-4-2-5-10-23/h2-13,21H,14-20H2,1H3,(H,29,35)(H,30,31,32)
InChIKeySDHWJNZNDQOIIT-UHFFFAOYSA-N
XLogP3.44
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (CID 68535268) is N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)CC=Cc3ccccc3)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is SDHWJNZNDQOIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-22(35)29-15-16-30-25-21-26(32-28(31-25)24-12-6-3-7-13-24)33-17-19-34(20-18-33)27(36)14-8-11-23-9-4-2-5-10-23/h2-13,21H,14-20H2,1H3,(H,29,35)(H,30,31,32).
What are the key properties of N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 484.60 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-phenyl-6-[4-(4-phenylbut-3-enoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 68535268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).