4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile

C22H19BrClN5 — CID 90248837

IUPAC4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCN(c3nc(C4CC4)nc4ccc(Br)cc34)CC2)c(Cl)c1
InChIInChI=1S/C22H19BrClN5/c23-16-4-5-19-17(12-16)22(27-21(26-19)15-2-3-15)29-9-7-28(8-10-29)20-6-1-14(13-25)11-18(20)24/h1,4-6,11-12,15H,2-3,7-10H2
InChIKeyVNGXXOTVQDFKFF-UHFFFAOYSA-N
MW468.79 g/mol
LogP5.12
Rot. Bonds3

About 4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile

4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile (PubChem CID 90248837) has the molecular formula C22H19BrClN5 and a molecular weight of 468.79 g/mol. Its IUPAC name is 4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile
PubChem CID90248837
Molecular FormulaC22H19BrClN5
Molecular Weight468.79 g/mol
Exact Mass467.05
IUPAC Name4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCN(c3nc(C4CC4)nc4ccc(Br)cc34)CC2)c(Cl)c1
InChIInChI=1S/C22H19BrClN5/c23-16-4-5-19-17(12-16)22(27-21(26-19)15-2-3-15)29-9-7-28(8-10-29)20-6-1-14(13-25)11-18(20)24/h1,4-6,11-12,15H,2-3,7-10H2
InChIKeyVNGXXOTVQDFKFF-UHFFFAOYSA-N
XLogP5.12
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.79
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile?
The IUPAC name of 4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile (CID 90248837) is 4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile is N#Cc1ccc(N2CCN(c3nc(C4CC4)nc4ccc(Br)cc34)CC2)c(Cl)c1.
What is the InChIKey of 4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile?
The InChIKey is VNGXXOTVQDFKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN5/c23-16-4-5-19-17(12-16)22(27-21(26-19)15-2-3-15)29-9-7-28(8-10-29)20-6-1-14(13-25)11-18(20)24/h1,4-6,11-12,15H,2-3,7-10H2.
What are the key properties of 4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile?
4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile has a molecular weight of 468.79 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-bromo-2-cyclopropylquinazolin-4-yl)piperazin-1-yl]-3-chlorobenzonitrile is sourced from PubChem (CID 90248837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).