3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C23H23N5O — CID 171511493

IUPAC3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CC2CC(C)(C#N)C3)cc1-c1cnc2cccn2c1
InChIInChI=1S/C23H23N5O/c1-15-5-6-17(8-20(15)16-12-25-21-4-3-7-27(21)13-16)26-22(29)28-18-9-19(28)11-23(2,10-18)14-24/h3-8,12-13,18-19H,9-11H2,1-2H3,(H,26,29)
InChIKeyWVSIQFVJYGLQDT-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.61
Rot. Bonds2

About 3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 171511493) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound Name3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID171511493
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1ccc(NC(=O)N2C3CC2CC(C)(C#N)C3)cc1-c1cnc2cccn2c1
InChIInChI=1S/C23H23N5O/c1-15-5-6-17(8-20(15)16-12-25-21-4-3-7-27(21)13-16)26-22(29)28-18-9-19(28)11-23(2,10-18)14-24/h3-8,12-13,18-19H,9-11H2,1-2H3,(H,26,29)
InChIKeyWVSIQFVJYGLQDT-UHFFFAOYSA-N
XLogP4.61
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of 3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 171511493) is 3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for 3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for 3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1ccc(NC(=O)N2C3CC2CC(C)(C#N)C3)cc1-c1cnc2cccn2c1.
What is the InChIKey of 3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is WVSIQFVJYGLQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-15-5-6-17(8-20(15)16-12-25-21-4-3-7-27(21)13-16)26-22(29)28-18-9-19(28)11-23(2,10-18)14-24/h3-8,12-13,18-19H,9-11H2,1-2H3,(H,26,29).
What are the key properties of 3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-methyl-N-(4-methyl-3-pyrrolo[1,2-a]pyrimidin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 171511493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).