(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C23H19BrN6O — CID 1257122

IUPAC(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H19BrN6O/c24-17-4-5-20-18(13-17)19(14-21(28-20)16-3-1-6-25-15-16)22(31)29-9-11-30(12-10-29)23-26-7-2-8-27-23/h1-8,13-15H,9-12H2
InChIKeyMDCCNZZFSZTWKV-UHFFFAOYSA-N
MW475.35 g/mol
LogP3.81
Rot. Bonds3

About (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 1257122) has the molecular formula C23H19BrN6O and a molecular weight of 475.35 g/mol. Its IUPAC name is (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID1257122
Molecular FormulaC23H19BrN6O
Molecular Weight475.35 g/mol
Exact Mass474.08
IUPAC Name(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H19BrN6O/c24-17-4-5-20-18(13-17)19(14-21(28-20)16-3-1-6-25-15-16)22(31)29-9-11-30(12-10-29)23-26-7-2-8-27-23/h1-8,13-15H,9-12H2
InChIKeyMDCCNZZFSZTWKV-UHFFFAOYSA-N
XLogP3.81
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 1257122) is (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is MDCCNZZFSZTWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN6O/c24-17-4-5-20-18(13-17)19(14-21(28-20)16-3-1-6-25-15-16)22(31)29-9-11-30(12-10-29)23-26-7-2-8-27-23/h1-8,13-15H,9-12H2.
What are the key properties of (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 475.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-pyridin-3-ylquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1257122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).