(E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide

C21H27N5O3S — CID 122526444

IUPAC(E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1
InChIInChI=1S/C21H27N5O3S/c1-5-7-17(27)22-15-8-6-9-16(14-15)30-18-19(28-3)23-21(24-20(18)29-4)26-12-10-25(2)11-13-26/h5-9,14H,10-13H2,1-4H3,(H,22,27)/b7-5+
InChIKeyOOXXIGVMZLNCBT-FNORWQNLSA-N
MW429.55 g/mol
LogP2.91
Rot. Bonds7

About (E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide

(E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide (PubChem CID 122526444) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is (E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide
PubChem CID122526444
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name(E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1
InChIInChI=1S/C21H27N5O3S/c1-5-7-17(27)22-15-8-6-9-16(14-15)30-18-19(28-3)23-21(24-20(18)29-4)26-12-10-25(2)11-13-26/h5-9,14H,10-13H2,1-4H3,(H,22,27)/b7-5+
InChIKeyOOXXIGVMZLNCBT-FNORWQNLSA-N
XLogP2.91
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide (CID 122526444) is (E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)c1.
What is the InChIKey of (E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide?
The InChIKey is OOXXIGVMZLNCBT-FNORWQNLSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-5-7-17(27)22-15-8-6-9-16(14-15)30-18-19(28-3)23-21(24-20(18)29-4)26-12-10-25(2)11-13-26/h5-9,14H,10-13H2,1-4H3,(H,22,27)/b7-5+.
What are the key properties of (E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide?
(E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide has a molecular weight of 429.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide is sourced from PubChem (CID 122526444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).