N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C29H31ClN6O2 — CID 122474439

IUPACN-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cccc(Cl)c4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H31ClN6O2/c1-6-27(37)32-23-16-24(26(38-5)17-25(23)36(4)14-13-35(2)3)33-29-31-18-20-10-8-12-22(28(20)34-29)19-9-7-11-21(30)15-19/h6-12,15-18H,1,13-14H2,2-5H3,(H,32,37)(H,31,33,34)
InChIKeyANTQNGSBKRNQQV-UHFFFAOYSA-N
MW531.06 g/mol
LogP5.82
Rot. Bonds10

About N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 122474439) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID122474439
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC NameN-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cccc(Cl)c4)c3n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H31ClN6O2/c1-6-27(37)32-23-16-24(26(38-5)17-25(23)36(4)14-13-35(2)3)33-29-31-18-20-10-8-12-22(28(20)34-29)19-9-7-11-21(30)15-19/h6-12,15-18H,1,13-14H2,2-5H3,(H,32,37)(H,31,33,34)
InChIKeyANTQNGSBKRNQQV-UHFFFAOYSA-N
XLogP5.82
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474745
N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 122475015
N-[5-[[5-chloro-4-[6-(methylamino)-3-pyridinyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130205901
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-indol-1-yl-5-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 156853940
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474436
N-[5-[[5-chloro-4-[2-[cyclopropyl(methyl)sulfamoyl]anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 171344283
N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 167455003
N-[5-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 165117089
N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 171778903
N-[5-[[5-chloro-4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 139377685
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 122474439) is N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cccc(Cl)c4)c3n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is ANTQNGSBKRNQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-6-27(37)32-23-16-24(26(38-5)17-25(23)36(4)14-13-35(2)3)33-29-31-18-20-10-8-12-22(28(20)34-29)19-9-7-11-21(30)15-19/h6-12,15-18H,1,13-14H2,2-5H3,(H,32,37)(H,31,33,34).
What are the key properties of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 531.06 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 122474439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).