(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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Related Compounds

(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid
CID 66967159
(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
CID 23658249
(E)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 10474956
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 66967531
N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
CID 66967590
(E)-N-[(3-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10344417
N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 74081650
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylacetamide
CID 91841851
N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide
CID 66967299
tert-butyl 7-bromo-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;(E)-N-[(3-methoxy-2-propoxyphenyl)methyl]-N-methyl-3-(2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 159864847
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 30731457

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).