N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide

C21H20BrN5O — CID 5328984

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCN1CCC=C(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C1
InChIInChI=1S/C21H20BrN5O/c1-27-9-3-4-14(12-27)21(28)26-17-7-8-19-18(11-17)20(24-13-23-19)25-16-6-2-5-15(22)10-16/h2,4-8,10-11,13H,3,9,12H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyQHSKAAHDPBBIMT-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.34
Rot. Bonds4

About N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide (PubChem CID 5328984) has the molecular formula C21H20BrN5O and a molecular weight of 438.33 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide
PubChem CID5328984
Molecular FormulaC21H20BrN5O
Molecular Weight438.33 g/mol
Exact Mass437.09
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide
SMILESCN1CCC=C(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C1
InChIInChI=1S/C21H20BrN5O/c1-27-9-3-4-14(12-27)21(28)26-17-7-8-19-18(11-17)20(24-13-23-19)25-16-6-2-5-15(22)10-16/h2,4-8,10-11,13H,3,9,12H2,1H3,(H,26,28)(H,23,24,25)
InChIKeyQHSKAAHDPBBIMT-UHFFFAOYSA-N
XLogP4.34
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide (CID 5328984) is N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide is CN1CCC=C(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
The InChIKey is QHSKAAHDPBBIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O/c1-27-9-3-4-14(12-27)21(28)26-17-7-8-19-18(11-17)20(24-13-23-19)25-16-6-2-5-15(22)10-16/h2,4-8,10-11,13H,3,9,12H2,1H3,(H,26,28)(H,23,24,25).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide has a molecular weight of 438.33 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-1-methyl-3,6-dihydro-2H-pyridine-5-carboxamide is sourced from PubChem (CID 5328984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).