1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one

C23H21N5O — CID 170745757

IUPAC1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one
SMILESCC1(C)NC(=O)c2ccc(-c3c[nH]c4nccnc34)cc2N1Cc1ccccc1
InChIInChI=1S/C23H21N5O/c1-23(2)27-22(29)17-9-8-16(18-13-26-21-20(18)24-10-11-25-21)12-19(17)28(23)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyVPGPPFNOQDNKCL-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.11
Rot. Bonds3

About 1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one

1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one (PubChem CID 170745757) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one
PubChem CID170745757
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one
SMILESCC1(C)NC(=O)c2ccc(-c3c[nH]c4nccnc34)cc2N1Cc1ccccc1
InChIInChI=1S/C23H21N5O/c1-23(2)27-22(29)17-9-8-16(18-13-26-21-20(18)24-10-11-25-21)12-19(17)28(23)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyVPGPPFNOQDNKCL-UHFFFAOYSA-N
XLogP4.11
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one?
The IUPAC name of 1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one (CID 170745757) is 1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one?
The canonical SMILES for 1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one is CC1(C)NC(=O)c2ccc(-c3c[nH]c4nccnc34)cc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one?
The InChIKey is VPGPPFNOQDNKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-23(2)27-22(29)17-9-8-16(18-13-26-21-20(18)24-10-11-25-21)12-19(17)28(23)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of 1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one?
1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one has a molecular weight of 383.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2-dimethyl-7-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 170745757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).