1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone

C32H32N6O — CID 59393652

IUPAC1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(C(C)(c3ccc(-c4cnc(-n5c(C)ccc5C)nc4)cc3)C(C)C)nc2)nn1
InChIInChI=1S/C32H32N6O/c1-20(2)32(6,30-16-11-25(17-33-30)29-15-14-28(23(5)39)36-37-29)27-12-9-24(10-13-27)26-18-34-31(35-19-26)38-21(3)7-8-22(38)4/h7-20H,1-6H3
InChIKeyOURDDUSHFMFYGV-UHFFFAOYSA-N
MW516.65 g/mol
LogP6.57
Rot. Bonds7

About 1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone

1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone (PubChem CID 59393652) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone
PubChem CID59393652
Molecular FormulaC32H32N6O
Molecular Weight516.65 g/mol
Exact Mass516.26
IUPAC Name1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(C(C)(c3ccc(-c4cnc(-n5c(C)ccc5C)nc4)cc3)C(C)C)nc2)nn1
InChIInChI=1S/C32H32N6O/c1-20(2)32(6,30-16-11-25(17-33-30)29-15-14-28(23(5)39)36-37-29)27-12-9-24(10-13-27)26-18-34-31(35-19-26)38-21(3)7-8-22(38)4/h7-20H,1-6H3
InChIKeyOURDDUSHFMFYGV-UHFFFAOYSA-N
XLogP6.57
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone?
The IUPAC name of 1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone (CID 59393652) is 1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone?
The canonical SMILES for 1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone is CC(=O)c1ccc(-c2ccc(C(C)(c3ccc(-c4cnc(-n5c(C)ccc5C)nc4)cc3)C(C)C)nc2)nn1.
What is the InChIKey of 1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone?
The InChIKey is OURDDUSHFMFYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O/c1-20(2)32(6,30-16-11-25(17-33-30)29-15-14-28(23(5)39)36-37-29)27-12-9-24(10-13-27)26-18-34-31(35-19-26)38-21(3)7-8-22(38)4/h7-20H,1-6H3.
What are the key properties of 1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone?
1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone has a molecular weight of 516.65 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]pyridazin-3-yl]ethanone is sourced from PubChem (CID 59393652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).