N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide

C27H28FN7O — CID 122474436

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(F)c4)c3n2)ccc1N(C)CCN(C)C
InChIInChI=1S/C27H28FN7O/c1-5-25(36)32-23-14-21(9-10-24(23)35(4)12-11-34(2)3)31-27-30-16-18-7-6-8-22(26(18)33-27)19-13-20(28)17-29-15-19/h5-10,13-17H,1,11-12H2,2-4H3,(H,32,36)(H,30,31,33)
InChIKeyMOFYJDWOMQMESD-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.70
Rot. Bonds9

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 122474436) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID122474436
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(F)c4)c3n2)ccc1N(C)CCN(C)C
InChIInChI=1S/C27H28FN7O/c1-5-25(36)32-23-14-21(9-10-24(23)35(4)12-11-34(2)3)31-27-30-16-18-7-6-8-22(26(18)33-27)19-13-20(28)17-29-15-19/h5-10,13-17H,1,11-12H2,2-4H3,(H,32,36)(H,30,31,33)
InChIKeyMOFYJDWOMQMESD-UHFFFAOYSA-N
XLogP4.70
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane
CID 145141661
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122474616
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474774
2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine
CID 145141654
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 122474439
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-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide
CID 122500398
N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 122475333
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]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474420
6-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-(prop-2-enoylamino)anilino]-5-fluoropyrimidin-4-yl]-N-methyl-1-propan-2-ylindole-2-carboxamide
CID 177379831
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide (CID 122474436) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(F)c4)c3n2)ccc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is MOFYJDWOMQMESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-5-25(36)32-23-14-21(9-10-24(23)35(4)12-11-34(2)3)31-27-30-16-18-7-6-8-22(26(18)33-27)19-13-20(28)17-29-15-19/h5-10,13-17H,1,11-12H2,2-4H3,(H,32,36)(H,30,31,33).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 485.57 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).