N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide

C22H24BrN5O — CID 46831434

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H24BrN5O/c23-16-5-4-6-17(13-16)27-22-19-14-18(7-8-20(19)24-15-25-22)26-21(29)9-12-28-10-2-1-3-11-28/h4-8,13-15H,1-3,9-12H2,(H,26,29)(H,24,25,27)
InChIKeyLILZTFBVEZLTID-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.95
Rot. Bonds6

About N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide (PubChem CID 46831434) has the molecular formula C22H24BrN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide
PubChem CID46831434
Molecular FormulaC22H24BrN5O
Molecular Weight454.37 g/mol
Exact Mass453.12
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H24BrN5O/c23-16-5-4-6-17(13-16)27-22-19-14-18(7-8-20(19)24-15-25-22)26-21(29)9-12-28-10-2-1-3-11-28/h4-8,13-15H,1-3,9-12H2,(H,26,29)(H,24,25,27)
InChIKeyLILZTFBVEZLTID-UHFFFAOYSA-N
XLogP4.95
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide (CID 46831434) is N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide?
The InChIKey is LILZTFBVEZLTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O/c23-16-5-4-6-17(13-16)27-22-19-14-18(7-8-20(19)24-15-25-22)26-21(29)9-12-28-10-2-1-3-11-28/h4-8,13-15H,1-3,9-12H2,(H,26,29)(H,24,25,27).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide has a molecular weight of 454.37 g/mol, XLogP of 4.95, 6 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]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 46831434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).