N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide

C25H29N5O3 — CID 169450111

IUPACN-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(NC3CCN(C)CC3)c3cc(OC)c(OC)cc3n2)c1
InChIInChI=1S/C25H29N5O3/c1-5-23(31)26-18-8-6-7-16(13-18)24-28-20-15-22(33-4)21(32-3)14-19(20)25(29-24)27-17-9-11-30(2)12-10-17/h5-8,13-15,17H,1,9-12H2,2-4H3,(H,26,31)(H,27,28,29)
InChIKeyRIYCTRNTJJXYCH-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.94
Rot. Bonds7

About N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide

N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide (PubChem CID 169450111) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
PubChem CID169450111
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(NC3CCN(C)CC3)c3cc(OC)c(OC)cc3n2)c1
InChIInChI=1S/C25H29N5O3/c1-5-23(31)26-18-8-6-7-16(13-18)24-28-20-15-22(33-4)21(32-3)14-19(20)25(29-24)27-17-9-11-30(2)12-10-17/h5-8,13-15,17H,1,9-12H2,2-4H3,(H,26,31)(H,27,28,29)
InChIKeyRIYCTRNTJJXYCH-UHFFFAOYSA-N
XLogP3.94
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122422261
N-[3-[2-amino-5-[5-[(1-methylpiperidin-4-yl)amino]-3-[3-(prop-2-enoylamino)phenyl]isoquinolin-1-yl]quinolin-7-yl]phenyl]prop-2-enamide
CID 166914807
6,7-dimethoxy-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
CID 175487045
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
N-[3-(3-methoxy-1H-indazol-5-yl)phenyl]prop-2-enamide
CID 162527290
1-[4-[4-(3-ethynylanilino)-7-methoxy-2-methylquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155680236
N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide
CID 166086276
4-methoxy-N-[3-(2-methyltetrazol-5-yl)phenyl]piperidine-1-carboxamide
CID 118764405
1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
CID 71738547
N-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352096
N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide
CID 71695662
N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
CID 139018846

Frequently Asked Questions

What is the IUPAC name of N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide (CID 169450111) is N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(NC3CCN(C)CC3)c3cc(OC)c(OC)cc3n2)c1.
What is the InChIKey of N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
The InChIKey is RIYCTRNTJJXYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-5-23(31)26-18-8-6-7-16(13-18)24-28-20-15-22(33-4)21(32-3)14-19(20)25(29-24)27-17-9-11-30(2)12-10-17/h5-8,13-15,17H,1,9-12H2,2-4H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide?
N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide has a molecular weight of 447.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 169450111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).