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

C26H22N6O3 — CID 91755007

IUPAC2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
SMILESCc1cc2n(Cc3nc(OCC4CCOC4)c4cc(C#N)ccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C26H22N6O3/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/h2-7,10-11,18H,8-9,13-15H2,1H3
InChIKeyIIGIWPICUVLBCP-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.24
Rot. Bonds5

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

2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile (PubChem CID 91755007) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile.

Molecular Properties

Compound Name2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
PubChem CID91755007
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
SMILESCc1cc2n(Cc3nc(OCC4CCOC4)c4cc(C#N)ccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C26H22N6O3/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/h2-7,10-11,18H,8-9,13-15H2,1H3
InChIKeyIIGIWPICUVLBCP-UHFFFAOYSA-N
XLogP3.24
TPSA107.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
The IUPAC name of 2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile (CID 91755007) is 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 2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
The canonical SMILES for 2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile is Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(C#N)ccc4n3)c(=O)c3ccccc3n2n1.
What is the InChIKey of 2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
The InChIKey is IIGIWPICUVLBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/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/h2-7,10-11,18H,8-9,13-15H2,1H3.
What are the key properties of 2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile?
2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile has a molecular weight of 466.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile is sourced from PubChem (CID 91755007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).