1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one

C24H23N5O2 — CID 170745802

IUPAC1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one
SMILESCOc1ncnc2[nH]cc(-c3ccc4c(c3)N(Cc3ccccc3)C(C)(C)NC4=O)c12
InChIInChI=1S/C24H23N5O2/c1-24(2)28-22(30)17-10-9-16(11-19(17)29(24)13-15-7-5-4-6-8-15)18-12-25-21-20(18)23(31-3)27-14-26-21/h4-12,14H,13H2,1-3H3,(H,28,30)(H,25,26,27)
InChIKeyXGXISLCFAUNTPX-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.12
Rot. Bonds4

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

1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one (PubChem CID 170745802) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one
PubChem CID170745802
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one
SMILESCOc1ncnc2[nH]cc(-c3ccc4c(c3)N(Cc3ccccc3)C(C)(C)NC4=O)c12
InChIInChI=1S/C24H23N5O2/c1-24(2)28-22(30)17-10-9-16(11-19(17)29(24)13-15-7-5-4-6-8-15)18-12-25-21-20(18)23(31-3)27-14-26-21/h4-12,14H,13H2,1-3H3,(H,28,30)(H,25,26,27)
InChIKeyXGXISLCFAUNTPX-UHFFFAOYSA-N
XLogP4.12
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one?
The IUPAC name of 1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one (CID 170745802) is 1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one.
What is the SMILES notation for 1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one?
The canonical SMILES for 1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one is COc1ncnc2[nH]cc(-c3ccc4c(c3)N(Cc3ccccc3)C(C)(C)NC4=O)c12.
What is the InChIKey of 1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one?
The InChIKey is XGXISLCFAUNTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-24(2)28-22(30)17-10-9-16(11-19(17)29(24)13-15-7-5-4-6-8-15)18-12-25-21-20(18)23(31-3)27-14-26-21/h4-12,14H,13H2,1-3H3,(H,28,30)(H,25,26,27).
What are the key properties of 1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one?
1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one has a molecular weight of 413.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,2-dimethyl-3H-quinazolin-4-one is sourced from PubChem (CID 170745802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).