(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide

C25H36N6O — CID 55993781

IUPAC(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)NCCN2CCN(c3ncccn3)CC2)c(C)n1C1CCCCC1
InChIInChI=1S/C25H36N6O/c1-20-19-22(21(2)31(20)23-7-4-3-5-8-23)9-10-24(32)26-13-14-29-15-17-30(18-16-29)25-27-11-6-12-28-25/h6,9-12,19,23H,3-5,7-8,13-18H2,1-2H3,(H,26,32)/b10-9+
InChIKeyFLVZZWFJXZSBIZ-MDZDMXLPSA-N
MW436.60 g/mol
LogP3.35
Rot. Bonds7

About (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide

(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide (PubChem CID 55993781) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide
PubChem CID55993781
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)NCCN2CCN(c3ncccn3)CC2)c(C)n1C1CCCCC1
InChIInChI=1S/C25H36N6O/c1-20-19-22(21(2)31(20)23-7-4-3-5-8-23)9-10-24(32)26-13-14-29-15-17-30(18-16-29)25-27-11-6-12-28-25/h6,9-12,19,23H,3-5,7-8,13-18H2,1-2H3,(H,26,32)/b10-9+
InChIKeyFLVZZWFJXZSBIZ-MDZDMXLPSA-N
XLogP3.35
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
CID 55599737
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide
CID 55978028
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]prop-2-enamide
CID 86904127
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 76870933
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9302019
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 47123773
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595088
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163414
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 119902310
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75831174
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclopentanamine
CID 60849987
(E)-N-(3-acetamidophenyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 17487318

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide (CID 55993781) is (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide is Cc1cc(/C=C/C(=O)NCCN2CCN(c3ncccn3)CC2)c(C)n1C1CCCCC1.
What is the InChIKey of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide?
The InChIKey is FLVZZWFJXZSBIZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H36N6O/c1-20-19-22(21(2)31(20)23-7-4-3-5-8-23)9-10-24(32)26-13-14-29-15-17-30(18-16-29)25-27-11-6-12-28-25/h6,9-12,19,23H,3-5,7-8,13-18H2,1-2H3,(H,26,32)/b10-9+.
What are the key properties of (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide?
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide has a molecular weight of 436.60 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 55993781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).