6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine

C24H25BrClN7 — CID 59325706

IUPAC6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESCN1CCN(Cc2cc(Nc3ncc4cc(Br)cc(Cl)c4n3)cc(-c3cnn(C)c3)c2)CC1
InChIInChI=1S/C24H25BrClN7/c1-31-3-5-33(6-4-31)14-16-7-17(19-13-28-32(2)15-19)10-21(8-16)29-24-27-12-18-9-20(25)11-22(26)23(18)30-24/h7-13,15H,3-6,14H2,1-2H3,(H,27,29,30)
InChIKeyOUFQXDRVRBFPQG-UHFFFAOYSA-N
MW526.87 g/mol
LogP4.94
Rot. Bonds5

About 6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine

6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine (PubChem CID 59325706) has the molecular formula C24H25BrClN7 and a molecular weight of 526.87 g/mol. Its IUPAC name is 6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
PubChem CID59325706
Molecular FormulaC24H25BrClN7
Molecular Weight526.87 g/mol
Exact Mass525.10
IUPAC Name6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESCN1CCN(Cc2cc(Nc3ncc4cc(Br)cc(Cl)c4n3)cc(-c3cnn(C)c3)c2)CC1
InChIInChI=1S/C24H25BrClN7/c1-31-3-5-33(6-4-31)14-16-7-17(19-13-28-32(2)15-19)10-21(8-16)29-24-27-12-18-9-20(25)11-22(26)23(18)30-24/h7-13,15H,3-6,14H2,1-2H3,(H,27,29,30)
InChIKeyOUFQXDRVRBFPQG-UHFFFAOYSA-N
XLogP4.94
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.87
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine (CID 59325706) is 6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine is CN1CCN(Cc2cc(Nc3ncc4cc(Br)cc(Cl)c4n3)cc(-c3cnn(C)c3)c2)CC1.
What is the InChIKey of 6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
The InChIKey is OUFQXDRVRBFPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClN7/c1-31-3-5-33(6-4-31)14-16-7-17(19-13-28-32(2)15-19)10-21(8-16)29-24-27-12-18-9-20(25)11-22(26)23(18)30-24/h7-13,15H,3-6,14H2,1-2H3,(H,27,29,30).
What are the key properties of 6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine?
6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine has a molecular weight of 526.87 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1-methylpyrazol-4-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 59325706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).