3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

C26H25FN8O — CID 154060343

IUPAC3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESCN1CCN(c2ccc(Nc3ncc4cccc(-c5cc(NC(=O)C=CF)ccn5)c4n3)cn2)CC1
InChIInChI=1S/C26H25FN8O/c1-34-11-13-35(14-12-34)23-6-5-20(17-29-23)32-26-30-16-18-3-2-4-21(25(18)33-26)22-15-19(8-10-28-22)31-24(36)7-9-27/h2-10,15-17H,11-14H2,1H3,(H,28,31,36)(H,30,32,33)
InChIKeyIAHHBYIHXIDMLV-UHFFFAOYSA-N
MW484.54 g/mol
LogP4.00
Rot. Bonds6

About 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 154060343) has the molecular formula C26H25FN8O and a molecular weight of 484.54 g/mol. Its IUPAC name is 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
PubChem CID154060343
Molecular FormulaC26H25FN8O
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
SMILESCN1CCN(c2ccc(Nc3ncc4cccc(-c5cc(NC(=O)C=CF)ccn5)c4n3)cn2)CC1
InChIInChI=1S/C26H25FN8O/c1-34-11-13-35(14-12-34)23-6-5-20(17-29-23)32-26-30-16-18-3-2-4-21(25(18)33-26)22-15-19(8-10-28-22)31-24(36)7-9-27/h2-10,15-17H,11-14H2,1H3,(H,28,31,36)(H,30,32,33)
InChIKeyIAHHBYIHXIDMLV-UHFFFAOYSA-N
XLogP4.00
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide with MolForge

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Related Compounds

3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide
CID 154060338
(E)-N-[2-[2-(2-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide
CID 175011032
(E)-4-(dimethylamino)-N-[2-[2-[[6-[2-(hydroxymethyl)morpholin-4-yl]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]but-2-enamide
CID 118163028
8-[4-(1-morpholin-2-ylethoxy)-2-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)quinazolin-2-amine
CID 175337831
N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 140774294
N-[3-[2-[(6-piperazin-1-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-ynamide
CID 118163087
N-[2-[7-fluoro-2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118163104
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N-[2-[2-[4-[2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175010659
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
4-[[8-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102419

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The IUPAC name of 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 154060343) is 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The canonical SMILES for 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is CN1CCN(c2ccc(Nc3ncc4cccc(-c5cc(NC(=O)C=CF)ccn5)c4n3)cn2)CC1.
What is the InChIKey of 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
The InChIKey is IAHHBYIHXIDMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O/c1-34-11-13-35(14-12-34)23-6-5-20(17-29-23)32-26-30-16-18-3-2-4-21(25(18)33-26)22-15-19(8-10-28-22)31-24(36)7-9-27/h2-10,15-17H,11-14H2,1H3,(H,28,31,36)(H,30,32,33).
What are the key properties of 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?
3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 484.54 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 154060343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).