N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide

C28H26N8O — CID 140774294

IUPACN-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILES[C-]#[N+]c1cc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cnc1N1CCN(C)CC1
InChIInChI=1S/C28H26N8O/c1-4-25(37)32-21-9-5-7-19(15-21)23-10-6-8-20-17-31-28(34-26(20)23)33-22-16-24(29-2)27(30-18-22)36-13-11-35(3)12-14-36/h4-10,15-18H,1,11-14H2,3H3,(H,32,37)(H,31,33,34)
InChIKeyQQMRXLVAVUSJKG-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.86
Rot. Bonds6

About N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 140774294) has the molecular formula C28H26N8O and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID140774294
Molecular FormulaC28H26N8O
Molecular Weight490.57 g/mol
Exact Mass490.22
IUPAC NameN-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILES[C-]#[N+]c1cc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cnc1N1CCN(C)CC1
InChIInChI=1S/C28H26N8O/c1-4-25(37)32-21-9-5-7-19(15-21)23-10-6-8-20-17-31-28(34-26(20)23)33-22-16-24(29-2)27(30-18-22)36-13-11-35(3)12-14-36/h4-10,15-18H,1,11-14H2,3H3,(H,32,37)(H,31,33,34)
InChIKeyQQMRXLVAVUSJKG-UHFFFAOYSA-N
XLogP4.86
TPSA90.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
CID 144797268
N,1-dimethyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 123909291
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118163015
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
N-[3-[2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 58407985
N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175304739
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 140774294) is N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide is [C-]#[N+]c1cc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cnc1N1CCN(C)CC1.
What is the InChIKey of N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is QQMRXLVAVUSJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O/c1-4-25(37)32-21-9-5-7-19(15-21)23-10-6-8-20-17-31-28(34-26(20)23)33-22-16-24(29-2)27(30-18-22)36-13-11-35(3)12-14-36/h4-10,15-18H,1,11-14H2,3H3,(H,32,37)(H,31,33,34).
What are the key properties of N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 490.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 140774294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).