N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

C27H27ClN6O3 — CID 122475015

IUPACN-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(Cl)c4)c3n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C27H27ClN6O3/c1-5-25(35)31-22-12-21(23(36-4)13-24(22)37-10-9-34(2)3)32-27-30-15-17-7-6-8-20(26(17)33-27)18-11-19(28)16-29-14-18/h5-8,11-16H,1,9-10H2,2-4H3,(H,31,35)(H,30,32,33)
InChIKeyGDCZSAUTRDUGML-UHFFFAOYSA-N
MW519.01 g/mol
LogP5.16
Rot. Bonds10

About N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide

N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 122475015) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
PubChem CID122475015
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC NameN-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(Cl)c4)c3n2)c(OC)cc1OCCN(C)C
InChIInChI=1S/C27H27ClN6O3/c1-5-25(35)31-22-12-21(23(36-4)13-24(22)37-10-9-34(2)3)32-27-30-15-17-7-6-8-20(26(17)33-27)18-11-19(28)16-29-14-18/h5-8,11-16H,1,9-10H2,2-4H3,(H,31,35)(H,30,32,33)
InChIKeyGDCZSAUTRDUGML-UHFFFAOYSA-N
XLogP5.16
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.01
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475073
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 122474439
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-[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-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
CID 122474363
N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474638
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-[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
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-[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-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
CID 118147709
N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 155324269

Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide (CID 122475015) is N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(Cl)c4)c3n2)c(OC)cc1OCCN(C)C.
What is the InChIKey of N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is GDCZSAUTRDUGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-5-25(35)31-22-12-21(23(36-4)13-24(22)37-10-9-34(2)3)32-27-30-15-17-7-6-8-20(26(17)33-27)18-11-19(28)16-29-14-18/h5-8,11-16H,1,9-10H2,2-4H3,(H,31,35)(H,30,32,33).
What are the key properties of N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 519.01 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 122475015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).