N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide

C27H21N5O — CID 162676331

IUPACN-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)ccc1C
InChIInChI=1S/C27H21N5O/c1-3-26(33)32-25-14-21(10-8-17(25)2)31-27-22-13-18(9-11-24(22)29-16-30-27)20-12-19-6-4-5-7-23(19)28-15-20/h3-16H,1H2,2H3,(H,32,33)(H,29,30,31)
InChIKeyKWOOYTIEVXKZNB-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.02
Rot. Bonds5

About N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide

N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 162676331) has the molecular formula C27H21N5O and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID162676331
Molecular FormulaC27H21N5O
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC NameN-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)ccc1C
InChIInChI=1S/C27H21N5O/c1-3-26(33)32-25-14-21(10-8-17(25)2)31-27-22-13-18(9-11-24(22)29-16-30-27)20-12-19-6-4-5-7-23(19)28-15-20/h3-16H,1H2,2H3,(H,32,33)(H,29,30,31)
InChIKeyKWOOYTIEVXKZNB-UHFFFAOYSA-N
XLogP6.02
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide (CID 162676331) is N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)ccc1C.
What is the InChIKey of N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is KWOOYTIEVXKZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O/c1-3-26(33)32-25-14-21(10-8-17(25)2)31-27-22-13-18(9-11-24(22)29-16-30-27)20-12-19-6-4-5-7-23(19)28-15-20/h3-16H,1H2,2H3,(H,32,33)(H,29,30,31).
What are the key properties of N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide?
N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 431.50 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[(6-quinolin-3-ylquinazolin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162676331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).