N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide

C27H25ClN6O3 — CID 122475073

IUPACN-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(Cl)c4)c3n2)c(OC)cc1OC1CN(C)C1
InChIInChI=1S/C27H25ClN6O3/c1-4-25(35)31-22-9-21(23(36-3)10-24(22)37-19-14-34(2)15-19)32-27-30-12-16-6-5-7-20(26(16)33-27)17-8-18(28)13-29-11-17/h4-13,19H,1,14-15H2,2-3H3,(H,31,35)(H,30,32,33)
InChIKeyNRCIADTVWXEDEZ-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.91
Rot. Bonds8

About N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide

N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide (PubChem CID 122475073) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
PubChem CID122475073
Molecular FormulaC27H25ClN6O3
Molecular Weight516.99 g/mol
Exact Mass516.17
IUPAC NameN-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(Cl)c4)c3n2)c(OC)cc1OC1CN(C)C1
InChIInChI=1S/C27H25ClN6O3/c1-4-25(35)31-22-9-21(23(36-3)10-24(22)37-19-14-34(2)15-19)32-27-30-12-16-6-5-7-20(26(16)33-27)17-8-18(28)13-29-11-17/h4-13,19H,1,14-15H2,2-3H3,(H,31,35)(H,30,32,33)
InChIKeyNRCIADTVWXEDEZ-UHFFFAOYSA-N
XLogP4.91
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.91
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)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-chloro-3-pyridinyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 122475015
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-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474638
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)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475087
N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475489
N-[5-[[8-(3-fluorophenyl)pyrrolo[1,2-a][1,3,5]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475152
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474420
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
CID 122475612
N-[5-[[3-(3-fluorophenyl)pyrazolo[1,5-c]pyrimidin-5-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122474794

Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide (CID 122475073) is N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(Cl)c4)c3n2)c(OC)cc1OC1CN(C)C1.
What is the InChIKey of N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?
The InChIKey is NRCIADTVWXEDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-4-25(35)31-22-9-21(23(36-3)10-24(22)37-19-14-34(2)15-19)32-27-30-12-16-6-5-7-20(26(16)33-27)17-8-18(28)13-29-11-17/h4-13,19H,1,14-15H2,2-3H3,(H,31,35)(H,30,32,33).
What are the key properties of N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?
N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide has a molecular weight of 516.99 g/mol, XLogP of 4.91, 8 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]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122475073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).