2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone

C28H29N5OS — CID 121405126

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone
SMILESCN1CCC(Nc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)(c2ccccc2)CC1
InChIInChI=1S/C28H29N5OS/c1-33-13-11-28(12-14-33,23-6-3-2-4-7-23)32-27-30-18-22(19-31-27)25(34)17-21-16-20(9-10-24(21)29)26-8-5-15-35-26/h2-10,15-16,18-19H,11-14,17,29H2,1H3,(H,30,31,32)
InChIKeyKBZBUTKAZBVXDQ-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.25
Rot. Bonds7

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone (PubChem CID 121405126) has the molecular formula C28H29N5OS and a molecular weight of 483.64 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone
PubChem CID121405126
Molecular FormulaC28H29N5OS
Molecular Weight483.64 g/mol
Exact Mass483.21
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone
SMILESCN1CCC(Nc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)(c2ccccc2)CC1
InChIInChI=1S/C28H29N5OS/c1-33-13-11-28(12-14-33,23-6-3-2-4-7-23)32-27-30-18-22(19-31-27)25(34)17-21-16-20(9-10-24(21)29)26-8-5-15-35-26/h2-10,15-16,18-19H,11-14,17,29H2,1H3,(H,30,31,32)
InChIKeyKBZBUTKAZBVXDQ-UHFFFAOYSA-N
XLogP5.25
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone (CID 121405126) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone is CN1CCC(Nc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)(c2ccccc2)CC1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone?
The InChIKey is KBZBUTKAZBVXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS/c1-33-13-11-28(12-14-33,23-6-3-2-4-7-23)32-27-30-18-22(19-31-27)25(34)17-21-16-20(9-10-24(21)29)26-8-5-15-35-26/h2-10,15-16,18-19H,11-14,17,29H2,1H3,(H,30,31,32).
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone?
2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone has a molecular weight of 483.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 121405126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).