4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide

C29H32N8O — CID 154060338

IUPAC4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc23)c1
InChIInChI=1S/C29H32N8O/c1-36(2)16-4-7-27(38)33-23-12-13-31-26(19-23)25-6-3-5-21-20-32-29(35-28(21)25)34-22-8-10-24(11-9-22)37-17-14-30-15-18-37/h3-13,19-20,30H,14-18H2,1-2H3,(H,31,33,38)(H,32,34,35)
InChIKeyVBEVYNOZBFBGPL-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.90
Rot. Bonds8

About 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide

4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide (PubChem CID 154060338) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide
PubChem CID154060338
Molecular FormulaC29H32N8O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc23)c1
InChIInChI=1S/C29H32N8O/c1-36(2)16-4-7-27(38)33-23-12-13-31-26(19-23)25-6-3-5-21-20-32-29(35-28(21)25)34-22-8-10-24(11-9-22)37-17-14-30-15-18-37/h3-13,19-20,30H,14-18H2,1-2H3,(H,31,33,38)(H,32,34,35)
InChIKeyVBEVYNOZBFBGPL-UHFFFAOYSA-N
XLogP3.90
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 123768917
3-fluoro-N-[2-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 154060343
(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
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[2-[2-[4-[2-(hydroxymethyl)morpholin-2-yl]anilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 175010659
4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide
CID 154060314
4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide
CID 154060357
N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118163037
8-[5-(1-morpholin-2-ylethoxy)-2-pyridinyl]-N-(4-piperazin-1-ylphenyl)quinazolin-2-amine
CID 175011381
(E)-3-fluoro-N-[2-[2-[(2-morpholin-2-yl-3-pyridinyl)amino]quinazolin-8-yl]-4-pyridinyl]but-2-enamide
CID 175017218
N-[2-[7-fluoro-2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162939

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide (CID 154060338) is 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide is CN(C)CC=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(N5CCNCC5)cc4)nc23)c1.
What is the InChIKey of 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide?
The InChIKey is VBEVYNOZBFBGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c1-36(2)16-4-7-27(38)33-23-12-13-31-26(19-23)25-6-3-5-21-20-32-29(35-28(21)25)34-22-8-10-24(11-9-22)37-17-14-30-15-18-37/h3-13,19-20,30H,14-18H2,1-2H3,(H,31,33,38)(H,32,34,35).
What are the key properties of 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide?
4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide has a molecular weight of 508.63 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[2-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-4-pyridinyl]but-2-enamide is sourced from PubChem (CID 154060338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).