2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C24H28N6O2 — CID 166027141

IUPAC2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1c(-c2c[nH]c3nc(N4[C@@H]5CC[C@H]4CC(N)C5)n(C)c(=O)c23)ccc2c1=CC(C)N=2
InChIInChI=1S/C24H28N6O2/c1-12-8-17-19(27-12)7-6-16(21(17)32-3)18-11-26-22-20(18)23(31)29(2)24(28-22)30-14-4-5-15(30)10-13(25)9-14/h6-8,11-15,26H,4-5,9-10,25H2,1-3H3/t12?,13?,14-,15+
InChIKeyGKKLJMNDWSAJEV-ZMYVRHLSSA-N
MW432.53 g/mol
LogP1.20
Rot. Bonds3

About 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 166027141) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID166027141
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1c(-c2c[nH]c3nc(N4[C@@H]5CC[C@H]4CC(N)C5)n(C)c(=O)c23)ccc2c1=CC(C)N=2
InChIInChI=1S/C24H28N6O2/c1-12-8-17-19(27-12)7-6-16(21(17)32-3)18-11-26-22-20(18)23(31)29(2)24(28-22)30-14-4-5-15(30)10-13(25)9-14/h6-8,11-15,26H,4-5,9-10,25H2,1-3H3/t12?,13?,14-,15+
InChIKeyGKKLJMNDWSAJEV-ZMYVRHLSSA-N
XLogP1.20
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 166027141) is 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is COc1c(-c2c[nH]c3nc(N4[C@@H]5CC[C@H]4CC(N)C5)n(C)c(=O)c23)ccc2c1=CC(C)N=2.
What is the InChIKey of 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GKKLJMNDWSAJEV-ZMYVRHLSSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-12-8-17-19(27-12)7-6-16(21(17)32-3)18-11-26-22-20(18)23(31)29(2)24(28-22)30-14-4-5-15(30)10-13(25)9-14/h6-8,11-15,26H,4-5,9-10,25H2,1-3H3/t12?,13?,14-,15+.
What are the key properties of 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 432.53 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-methoxy-2-methyl-2H-indol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166027141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).