4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide

C27H26N6O2 — CID 22225390

IUPAC4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
SMILESCc1nc(N2CC3CC2CN3Cc2ccccc2)nc2c1ccc(=O)n2-c1ccc(C(N)=O)cc1
InChIInChI=1S/C27H26N6O2/c1-17-23-11-12-24(34)33(20-9-7-19(8-10-20)25(28)35)26(23)30-27(29-17)32-16-21-13-22(32)15-31(21)14-18-5-3-2-4-6-18/h2-12,21-22H,13-16H2,1H3,(H2,28,35)
InChIKeyNOAKWFVEZCPGDS-UHFFFAOYSA-N
MW466.55 g/mol
LogP2.65
Rot. Bonds5

About 4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide

4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide (PubChem CID 22225390) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide.

Molecular Properties

Compound Name4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
PubChem CID22225390
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
SMILESCc1nc(N2CC3CC2CN3Cc2ccccc2)nc2c1ccc(=O)n2-c1ccc(C(N)=O)cc1
InChIInChI=1S/C27H26N6O2/c1-17-23-11-12-24(34)33(20-9-7-19(8-10-20)25(28)35)26(23)30-27(29-17)32-16-21-13-22(32)15-31(21)14-18-5-3-2-4-6-18/h2-12,21-22H,13-16H2,1H3,(H2,28,35)
InChIKeyNOAKWFVEZCPGDS-UHFFFAOYSA-N
XLogP2.65
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide?
The IUPAC name of 4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide (CID 22225390) is 4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide.
What is the SMILES notation for 4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide?
The canonical SMILES for 4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide is Cc1nc(N2CC3CC2CN3Cc2ccccc2)nc2c1ccc(=O)n2-c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide?
The InChIKey is NOAKWFVEZCPGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-17-23-11-12-24(34)33(20-9-7-19(8-10-20)25(28)35)26(23)30-27(29-17)32-16-21-13-22(32)15-31(21)14-18-5-3-2-4-6-18/h2-12,21-22H,13-16H2,1H3,(H2,28,35).
What are the key properties of 4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide?
4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide has a molecular weight of 466.55 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide is sourced from PubChem (CID 22225390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).