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

C23H26ClN7O — CID 146307816

IUPAC2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5CC(C)(N)C6)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C23H26ClN7O/c1-23(25)8-12-4-5-13(9-23)31(12)22-27-20-18(21(32)30(22)3)15(10-26-20)14-6-7-17-16(19(14)24)11-29(2)28-17/h6-7,10-13,26H,4-5,8-9,25H2,1-3H3/t12-,13+,23?
InChIKeyOSPOVWACVKDACC-OQGTXSJUSA-N
MW451.96 g/mol
LogP3.32
Rot. Bonds2

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

2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307816) has the molecular formula C23H26ClN7O and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307816
Molecular FormulaC23H26ClN7O
Molecular Weight451.96 g/mol
Exact Mass451.19
IUPAC Name2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5CC(C)(N)C6)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C23H26ClN7O/c1-23(25)8-12-4-5-13(9-23)31(12)22-27-20-18(21(32)30(22)3)15(10-26-20)14-6-7-17-16(19(14)24)11-29(2)28-17/h6-7,10-13,26H,4-5,8-9,25H2,1-3H3/t12-,13+,23?
InChIKeyOSPOVWACVKDACC-OQGTXSJUSA-N
XLogP3.32
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307768
2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307996
2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307684
2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307818
5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307729
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307861
2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 175618865
(1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 175930887
2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 175618890
3-(4-chloro-2-methylindazol-5-yl)-6-(2,7-diazaspiro[3.5]nonan-7-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146307669
(1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 162728652
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307816) is 2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5CC(C)(N)C6)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OSPOVWACVKDACC-OQGTXSJUSA-N. The full InChI is InChI=1S/C23H26ClN7O/c1-23(25)8-12-4-5-13(9-23)31(12)22-27-20-18(21(32)30(22)3)15(10-26-20)14-6-7-17-16(19(14)24)11-29(2)28-17/h6-7,10-13,26H,4-5,8-9,25H2,1-3H3/t12-,13+,23?.
What are the key properties of 2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 451.96 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).