4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide

C27H27BrN6O2 — CID 46869032

IUPAC4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C27H27BrN6O2/c1-34(2)14-13-23(33-26-22-8-4-7-21(25(29)35)24(22)30-16-31-26)18-5-3-6-20(15-18)32-27(36)17-9-11-19(28)12-10-17/h3-12,15-16,23H,13-14H2,1-2H3,(H2,29,35)(H,32,36)(H,30,31,33)
InChIKeyYGQJBWJOHRVWHU-UHFFFAOYSA-N
MW547.46 g/mol
LogP4.85
Rot. Bonds9

About 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide

4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide (PubChem CID 46869032) has the molecular formula C27H27BrN6O2 and a molecular weight of 547.46 g/mol. Its IUPAC name is 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide
PubChem CID46869032
Molecular FormulaC27H27BrN6O2
Molecular Weight547.46 g/mol
Exact Mass546.14
IUPAC Name4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C27H27BrN6O2/c1-34(2)14-13-23(33-26-22-8-4-7-21(25(29)35)24(22)30-16-31-26)18-5-3-6-20(15-18)32-27(36)17-9-11-19(28)12-10-17/h3-12,15-16,23H,13-14H2,1-2H3,(H2,29,35)(H,32,36)(H,30,31,33)
InChIKeyYGQJBWJOHRVWHU-UHFFFAOYSA-N
XLogP4.85
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide (CID 46869032) is 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide is CN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide?
The InChIKey is YGQJBWJOHRVWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN6O2/c1-34(2)14-13-23(33-26-22-8-4-7-21(25(29)35)24(22)30-16-31-26)18-5-3-6-20(15-18)32-27(36)17-9-11-19(28)12-10-17/h3-12,15-16,23H,13-14H2,1-2H3,(H2,29,35)(H,32,36)(H,30,31,33).
What are the key properties of 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide has a molecular weight of 547.46 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(4-bromobenzoyl)amino]phenyl]-3-(dimethylamino)propyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).