4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile

C51H44BrN11O6 — CID 162083492

IUPAC4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
SMILESCc1cc2n(Cc3nc(OCC4CCOC4)c4cc(Br)ccc4n3)c(=O)c3ccccc3n2n1.Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(C#N)ccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C26H22N6O3.C25H22BrN5O3/c1-16-10-24-31(26(33)19-4-2-3-5-22(19)32(24)30-16)13-23-28-21-7-6-17(12-27)11-20(21)25(29-23)35-15-18-8-9-34-14-18;1-15-10-23-30(25(32)18-4-2-3-5-21(18)31(23)29-15)12-22-27-20-7-6-17(26)11-19(20)24(28-22)34-14-16-8-9-33-13-16/h2-7,10-11,18H,8-9,13-15H2,1H3;2-7,10-11,16H,8-9,12-14H2,1H3
InChIKeyZCQNQVGSFHJXFG-UHFFFAOYSA-N
MW986.89 g/mol
LogP7.36
Rot. Bonds10

About 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile

4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile (PubChem CID 162083492) has the molecular formula C51H44BrN11O6 and a molecular weight of 986.89 g/mol. Its IUPAC name is 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
PubChem CID162083492
Molecular FormulaC51H44BrN11O6
Molecular Weight986.89 g/mol
Exact Mass985.27
IUPAC Name4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
SMILESCc1cc2n(Cc3nc(OCC4CCOC4)c4cc(Br)ccc4n3)c(=O)c3ccccc3n2n1.Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(C#N)ccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C26H22N6O3.C25H22BrN5O3/c1-16-10-24-31(26(33)19-4-2-3-5-22(19)32(24)30-16)13-23-28-21-7-6-17(12-27)11-20(21)25(29-23)35-15-18-8-9-34-14-18;1-15-10-23-30(25(32)18-4-2-3-5-21(18)31(23)29-15)12-22-27-20-7-6-17(26)11-19(20)24(28-22)34-14-16-8-9-33-13-16/h2-7,10-11,18H,8-9,13-15H2,1H3;2-7,10-11,16H,8-9,12-14H2,1H3
InChIKeyZCQNQVGSFHJXFG-UHFFFAOYSA-N
XLogP7.36
TPSA190.87 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.89
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile with MolForge

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Related Compounds

2-[(2-Methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
CID 91755007
4-[[7-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
CID 118058589
4-[[6-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
CID 118058590
2-Methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
CID 118058595
2-Methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
CID 118058719
4-[[6-Hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
CID 123916690
4-[[6-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;pyridin-3-ylboronic acid
CID 157420476
4-[[6-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;tributyl-(1-methylimidazol-4-yl)stannane
CID 159351669
4-[[6-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[6-(1-methylpyrazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160532734
4-[[7-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[7-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
CID 161557232
4-[[6-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
CID 162102231

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
The IUPAC name of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile (CID 162083492) is 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile is Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(Br)ccc4n3)c(=O)c3ccccc3n2n1.Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(C#N)ccc4n3)c(=O)c3ccccc3n2n1.
What is the InChIKey of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
The InChIKey is ZCQNQVGSFHJXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3.C25H22BrN5O3/c1-16-10-24-31(26(33)19-4-2-3-5-22(19)32(24)30-16)13-23-28-21-7-6-17(12-27)11-20(21)25(29-23)35-15-18-8-9-34-14-18;1-15-10-23-30(25(32)18-4-2-3-5-21(18)31(23)29-15)12-22-27-20-7-6-17(26)11-19(20)24(28-22)34-14-16-8-9-33-13-16/h2-7,10-11,18H,8-9,13-15H2,1H3;2-7,10-11,16H,8-9,12-14H2,1H3.
What are the key properties of 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile has a molecular weight of 986.89 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one;2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile is sourced from PubChem (CID 162083492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).