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

C29H30N4OS — CID 146802908

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone
SMILESCN1CCC(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)(c2ccccc2)CC1
InChIInChI=1S/C29H30N4OS/c1-33-13-11-29(12-14-33,24-6-3-2-4-7-24)18-28-31-19-23(20-32-28)26(34)17-22-16-21(9-10-25(22)30)27-8-5-15-35-27/h2-10,15-16,19-20H,11-14,17-18,30H2,1H3
InChIKeyRYGQGRLRZQADDX-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.42
Rot. Bonds7

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

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone (PubChem CID 146802908) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone
PubChem CID146802908
Molecular FormulaC29H30N4OS
Molecular Weight482.65 g/mol
Exact Mass482.21
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone
SMILESCN1CCC(Cc2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)(c2ccccc2)CC1
InChIInChI=1S/C29H30N4OS/c1-33-13-11-29(12-14-33,24-6-3-2-4-7-24)18-28-31-19-23(20-32-28)26(34)17-22-16-21(9-10-25(22)30)27-8-5-15-35-27/h2-10,15-16,19-20H,11-14,17-18,30H2,1H3
InChIKeyRYGQGRLRZQADDX-UHFFFAOYSA-N
XLogP5.42
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492937
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-3-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492945
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-4-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492955
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492968
3-(5-ethylthiophen-2-yl)-2-[5-(2-fluoro-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492971
1-(3-(5-(2-(2,2,6,6-Tetramethylpiperidin-4-ylamino)pyrimidin-4-yl)thiophen-2-yl)phenyl)ethanone
CID 53319861
(3R)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492970
3-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492998
1-[3-[2-[(5-Thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]ethanone
CID 168271023
3-(5-methylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492951
3-(5-propylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492958
3-(5-butylthiophen-2-yl)-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492960

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone (CID 146802908) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]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)methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone is CN1CCC(Cc2ncc(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)methyl]pyrimidin-5-yl]ethanone?
The InChIKey is RYGQGRLRZQADDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c1-33-13-11-29(12-14-33,24-6-3-2-4-7-24)18-28-31-19-23(20-32-28)26(34)17-22-16-21(9-10-25(22)30)27-8-5-15-35-27/h2-10,15-16,19-20H,11-14,17-18,30H2,1H3.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone?
2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidin-5-yl]ethanone has a molecular weight of 482.65 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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)methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 146802908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).