(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide

C25H35N5O3 — CID 10413259

IUPAC(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCCOc1c(CN(C)C(=O)/C=C/c2cnc(N)c(CN3CCN(C)CC3)c2)cccc1OC
InChIInChI=1S/C25H35N5O3/c1-5-33-24-20(7-6-8-22(24)32-4)17-29(3)23(31)10-9-19-15-21(25(26)27-16-19)18-30-13-11-28(2)12-14-30/h6-10,15-16H,5,11-14,17-18H2,1-4H3,(H2,26,27)/b10-9+
InChIKeyCACLRYFBRSCYCH-MDZDMXLPSA-N
MW453.59 g/mol
LogP2.49
Rot. Bonds9

About (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide

(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 10413259) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
PubChem CID10413259
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCCOc1c(CN(C)C(=O)/C=C/c2cnc(N)c(CN3CCN(C)CC3)c2)cccc1OC
InChIInChI=1S/C25H35N5O3/c1-5-33-24-20(7-6-8-22(24)32-4)17-29(3)23(31)10-9-19-15-21(25(26)27-16-19)18-30-13-11-28(2)12-14-30/h6-10,15-16H,5,11-14,17-18H2,1-4H3,(H2,26,27)/b10-9+
InChIKeyCACLRYFBRSCYCH-MDZDMXLPSA-N
XLogP2.49
TPSA84.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide (CID 10413259) is (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide is CCOc1c(CN(C)C(=O)/C=C/c2cnc(N)c(CN3CCN(C)CC3)c2)cccc1OC.
What is the InChIKey of (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is CACLRYFBRSCYCH-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-5-33-24-20(7-6-8-22(24)32-4)17-29(3)23(31)10-9-19-15-21(25(26)27-16-19)18-30-13-11-28(2)12-14-30/h6-10,15-16H,5,11-14,17-18H2,1-4H3,(H2,26,27)/b10-9+.
What are the key properties of (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 453.59 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 10413259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).