4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile

C25H25N7O2 — CID 121374287

IUPAC4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile
SMILESCOc1cncnc1N1CCC(CN2Cc3ccccc3N(c3ccnc(C#N)c3)C2=O)CC1
InChIInChI=1S/C25H25N7O2/c1-34-23-14-27-17-29-24(23)30-10-7-18(8-11-30)15-31-16-19-4-2-3-5-22(19)32(25(31)33)21-6-9-28-20(12-21)13-26/h2-6,9,12,14,17-18H,7-8,10-11,15-16H2,1H3
InChIKeyVHHGWSJBYKJFTG-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.74
Rot. Bonds5

About 4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile

4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile (PubChem CID 121374287) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile
PubChem CID121374287
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile
SMILESCOc1cncnc1N1CCC(CN2Cc3ccccc3N(c3ccnc(C#N)c3)C2=O)CC1
InChIInChI=1S/C25H25N7O2/c1-34-23-14-27-17-29-24(23)30-10-7-18(8-11-30)15-31-16-19-4-2-3-5-22(19)32(25(31)33)21-6-9-28-20(12-21)13-26/h2-6,9,12,14,17-18H,7-8,10-11,15-16H2,1H3
InChIKeyVHHGWSJBYKJFTG-UHFFFAOYSA-N
XLogP3.74
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile (CID 121374287) is 4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile is COc1cncnc1N1CCC(CN2Cc3ccccc3N(c3ccnc(C#N)c3)C2=O)CC1.
What is the InChIKey of 4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile?
The InChIKey is VHHGWSJBYKJFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-34-23-14-27-17-29-24(23)30-10-7-18(8-11-30)15-31-16-19-4-2-3-5-22(19)32(25(31)33)21-6-9-28-20(12-21)13-26/h2-6,9,12,14,17-18H,7-8,10-11,15-16H2,1H3.
What are the key properties of 4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile?
4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile has a molecular weight of 455.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(5-methoxypyrimidin-4-yl)piperidin-4-yl]methyl]-2-oxo-4H-quinazolin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 121374287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).