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

C29H36N6O2S — CID 147839090

IUPAC2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCN1CCN(C(=O)N2CCC(C)(Cc3ncc(C(=O)Cc4cc(-c5cccs5)ccc4N)cn3)CC2)CC1
InChIInChI=1S/C29H36N6O2S/c1-29(7-9-34(10-8-29)28(37)35-13-11-33(2)12-14-35)18-27-31-19-23(20-32-27)25(36)17-22-16-21(5-6-24(22)30)26-4-3-15-38-26/h3-6,15-16,19-20H,7-14,17-18,30H2,1-2H3
InChIKeyHSPMVOCWNNDGQU-UHFFFAOYSA-N
MW532.71 g/mol
LogP4.22
Rot. Bonds6

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

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 147839090) has the molecular formula C29H36N6O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
PubChem CID147839090
Molecular FormulaC29H36N6O2S
Molecular Weight532.71 g/mol
Exact Mass532.26
IUPAC Name2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
SMILESCN1CCN(C(=O)N2CCC(C)(Cc3ncc(C(=O)Cc4cc(-c5cccs5)ccc4N)cn3)CC2)CC1
InChIInChI=1S/C29H36N6O2S/c1-29(7-9-34(10-8-29)28(37)35-13-11-33(2)12-14-35)18-27-31-19-23(20-32-27)25(36)17-22-16-21(5-6-24(22)30)26-4-3-15-38-26/h3-6,15-16,19-20H,7-14,17-18,30H2,1-2H3
InChIKeyHSPMVOCWNNDGQU-UHFFFAOYSA-N
XLogP4.22
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
(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
N-(2-amino-5-(thiophen-2-yl)phenyl)-6-(2-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl)nicotinamide
CID 44589971
N-(2-amino-5-(thiophen-2-yl)phenyl)-6-(1-oxo-8-azaspiro[4.5]decan-8-yl)nicotinamide
CID 44590151
N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 145984751
N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 121405175
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 147839090) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is CN1CCN(C(=O)N2CCC(C)(Cc3ncc(C(=O)Cc4cc(-c5cccs5)ccc4N)cn3)CC2)CC1.
What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
The InChIKey is HSPMVOCWNNDGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2S/c1-29(7-9-34(10-8-29)28(37)35-13-11-33(2)12-14-35)18-27-31-19-23(20-32-27)25(36)17-22-16-21(5-6-24(22)30)26-4-3-15-38-26/h3-6,15-16,19-20H,7-14,17-18,30H2,1-2H3.
What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?
2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 532.71 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 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-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 147839090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).