N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide

C36H36N8O — CID 90008369

About N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide

N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide (PubChem CID 90008369) has the molecular formula C36H36N8O and a molecular weight of 596.74 g/mol. Its IUPAC name is N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide
• PubChem CID: 90008369
• Molecular Formula: C36H36N8O
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.30
• IUPAC Name: N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide
• SMILES: Cc1c(NC(=O)n2cc3ccccc3c2)cccc1-c1nc(N)nc2[nH]c(-c3ccc(CN4C5CCC4CN(C)C5)cc3)cc12
• InChI: InChI=1S/C36H36N8O/c1-22-29(8-5-9-31(22)39-36(45)43-18-25-6-3-4-7-26(25)19-43)33-30-16-32(38-34(30)41-35(37)40-33)24-12-10-23(11-13-24)17-44-27-14-15-28(44)21-42(2)20-27/h3-13,16,18-19,27-28H,14-15,17,20-21H2,1-2H3,(H,39,45)(H3,37,38,40,41)
• InChIKey: QOHCJWUYAGKBHV-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 108.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide?

The IUPAC name of N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide (CID 90008369) is N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide.

What is the SMILES notation for N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide?

The canonical SMILES for N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide is Cc1c(NC(=O)n2cc3ccccc3c2)cccc1-c1nc(N)nc2[nH]c(-c3ccc(CN4C5CCC4CN(C)C5)cc3)cc12.

What is the InChIKey of N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide?

The InChIKey is QOHCJWUYAGKBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O/c1-22-29(8-5-9-31(22)39-36(45)43-18-25-6-3-4-7-26(25)19-43)33-30-16-32(38-34(30)41-35(37)40-33)24-12-10-23(11-13-24)17-44-27-14-15-28(44)21-42(2)20-27/h3-13,16,18-19,27-28H,14-15,17,20-21H2,1-2H3,(H,39,45)(H3,37,38,40,41).

What are the key properties of N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide?

N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide has a molecular weight of 596.74 g/mol, XLogP of 6.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-6-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]isoindole-2-carboxamide is sourced from PubChem (CID 90008369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).