N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide

C28H28FN7O — CID 122474774

IUPACN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(F)c4)c3n2)ccc1N1CCC(N(C)C)C1
InChIInChI=1S/C28H28FN7O/c1-4-26(37)33-24-13-21(8-9-25(24)36-11-10-22(17-36)35(2)3)32-28-31-15-18-6-5-7-23(27(18)34-28)19-12-20(29)16-30-14-19/h4-9,12-16,22H,1,10-11,17H2,2-3H3,(H,33,37)(H,31,32,34)
InChIKeyWAMJOMBWBYSMPA-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.84
Rot. Bonds7

About N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 122474774) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID122474774
Molecular FormulaC28H28FN7O
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(F)c4)c3n2)ccc1N1CCC(N(C)C)C1
InChIInChI=1S/C28H28FN7O/c1-4-26(37)33-24-13-21(8-9-25(24)36-11-10-22(17-36)35(2)3)32-28-31-15-18-6-5-7-23(27(18)34-28)19-12-20(29)16-30-14-19/h4-9,12-16,22H,1,10-11,17H2,2-3H3,(H,33,37)(H,31,32,34)
InChIKeyWAMJOMBWBYSMPA-UHFFFAOYSA-N
XLogP4.84
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.84
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-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
CID 122475612
N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 122475333
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474436
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-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474420
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-[2-[2-(methylamino)ethylamino]-5-[(8-phenylquinazolin-2-yl)amino]phenyl]prop-2-enamide
CID 122500398
N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118163015
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[4-(7-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 175569330
N-[2-fluoro-3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134488606
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[5-[[8-(3-fluorophenyl)-5-oxo-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474383

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide (CID 122474774) is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cncc(F)c4)c3n2)ccc1N1CCC(N(C)C)C1.
What is the InChIKey of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is WAMJOMBWBYSMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O/c1-4-26(37)33-24-13-21(8-9-25(24)36-11-10-22(17-36)35(2)3)32-28-31-15-18-6-5-7-23(27(18)34-28)19-12-20(29)16-30-14-19/h4-9,12-16,22H,1,10-11,17H2,2-3H3,(H,33,37)(H,31,32,34).
What are the key properties of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 497.58 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).