2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one

C26H24ClN5O — CID 71013046

IUPAC2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1[nH]c2nc(NC3CC4CC(C3)N4Cc3ccccc3)ncc2cc1-c1ccccc1Cl
InChIInChI=1S/C26H24ClN5O/c27-23-9-5-4-8-21(23)22-10-17-14-28-26(31-24(17)30-25(22)33)29-18-11-19-13-20(12-18)32(19)15-16-6-2-1-3-7-16/h1-10,14,18-20H,11-13,15H2,(H2,28,29,30,31,33)
InChIKeyDONWTNVOQTYBMA-UHFFFAOYSA-N
MW457.97 g/mol
LogP4.86
Rot. Bonds5

About 2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one

2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71013046) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is 2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID71013046
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC Name2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1[nH]c2nc(NC3CC4CC(C3)N4Cc3ccccc3)ncc2cc1-c1ccccc1Cl
InChIInChI=1S/C26H24ClN5O/c27-23-9-5-4-8-21(23)22-10-17-14-28-26(31-24(17)30-25(22)33)29-18-11-19-13-20(12-18)32(19)15-16-6-2-1-3-7-16/h1-10,14,18-20H,11-13,15H2,(H2,28,29,30,31,33)
InChIKeyDONWTNVOQTYBMA-UHFFFAOYSA-N
XLogP4.86
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one (CID 71013046) is 2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one is O=c1[nH]c2nc(NC3CC4CC(C3)N4Cc3ccccc3)ncc2cc1-c1ccccc1Cl.
What is the InChIKey of 2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DONWTNVOQTYBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c27-23-9-5-4-8-21(23)22-10-17-14-28-26(31-24(17)30-25(22)33)29-18-11-19-13-20(12-18)32(19)15-16-6-2-1-3-7-16/h1-10,14,18-20H,11-13,15H2,(H2,28,29,30,31,33).
What are the key properties of 2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 457.97 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzyl-6-azabicyclo[3.1.1]heptan-3-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71013046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).