N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

C25H30N6O4 — CID 118585381

IUPACN-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(-c3ccc(OC)c(C)c3)n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C25H30N6O4/c1-7-23(32)28-19-13-18(21(34-6)14-22(19)35-11-10-31(3)4)29-25-27-15-26-24(30-25)17-8-9-20(33-5)16(2)12-17/h7-9,12-15H,1,10-11H2,2-6H3,(H,28,32)(H,26,27,29,30)
InChIKeySLHRWAWDJODFQL-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.67
Rot. Bonds11

About N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118585381) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID118585381
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(-c3ccc(OC)c(C)c3)n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C25H30N6O4/c1-7-23(32)28-19-13-18(21(34-6)14-22(19)35-11-10-31(3)4)29-25-27-15-26-24(30-25)17-8-9-20(33-5)16(2)12-17/h7-9,12-15H,1,10-11H2,2-6H3,(H,28,32)(H,26,27,29,30)
InChIKeySLHRWAWDJODFQL-UHFFFAOYSA-N
XLogP3.67
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxynaphthalen-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
CID 118585469
N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 122475015
N-[5-[[4-(3-chloro-5-methoxy-4-methylphenyl)-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 118585431
N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,3-d]pyrimidin-5-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 122475810
N-[2-[2-(dimethylamino)ethoxy]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 154584072
N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 175094382
N-[5-[[4-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 178173025
N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 155324269
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,5-dimethylindazol-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155106563
N-[5-[[4-(5,6-didehydro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 134444765
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-propoxybenzoyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138538868

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (CID 118585381) is N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(-c3ccc(OC)c(C)c3)n2)c(OC)cc1OCCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is SLHRWAWDJODFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-7-23(32)28-19-13-18(21(34-6)14-22(19)35-11-10-31(3)4)29-25-27-15-26-24(30-25)17-8-9-20(33-5)16(2)12-17/h7-9,12-15H,1,10-11H2,2-6H3,(H,28,32)(H,26,27,29,30).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 478.55 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118585381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).