7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine

C23H25ClFN9 — CID 155673137

IUPAC7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine
SMILESCc1nc2c(-c3ccc4ncc(N(C)C)nc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C23H25ClFN9/c1-10-23(34-11-4-7-15(34)18(25)13(26)8-11)30-22-21(28-10)19(31-32-22)12-5-6-14-20(17(12)24)29-16(9-27-14)33(2)3/h5-6,9,11,13,15,18H,4,7-8,26H2,1-3H3,(H,30,31,32)/t11-,13-,15+,18-/m0/s1
InChIKeyDNRZIJRKLANKIX-VZBWRMENSA-N
MW481.97 g/mol
LogP3.40
Rot. Bonds3

About 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine

7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine (PubChem CID 155673137) has the molecular formula C23H25ClFN9 and a molecular weight of 481.97 g/mol. Its IUPAC name is 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine.

Molecular Properties

Compound Name7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine
PubChem CID155673137
Molecular FormulaC23H25ClFN9
Molecular Weight481.97 g/mol
Exact Mass481.19
IUPAC Name7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine
SMILESCc1nc2c(-c3ccc4ncc(N(C)C)nc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C23H25ClFN9/c1-10-23(34-11-4-7-15(34)18(25)13(26)8-11)30-22-21(28-10)19(31-32-22)12-5-6-14-20(17(12)24)29-16(9-27-14)33(2)3/h5-6,9,11,13,15,18H,4,7-8,26H2,1-3H3,(H,30,31,32)/t11-,13-,15+,18-/m0/s1
InChIKeyDNRZIJRKLANKIX-VZBWRMENSA-N
XLogP3.40
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine?
The IUPAC name of 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine (CID 155673137) is 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine.
What is the SMILES notation for 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine?
The canonical SMILES for 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine is Cc1nc2c(-c3ccc4ncc(N(C)C)nc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2.
What is the InChIKey of 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine?
The InChIKey is DNRZIJRKLANKIX-VZBWRMENSA-N. The full InChI is InChI=1S/C23H25ClFN9/c1-10-23(34-11-4-7-15(34)18(25)13(26)8-11)30-22-21(28-10)19(31-32-22)12-5-6-14-20(17(12)24)29-16(9-27-14)33(2)3/h5-6,9,11,13,15,18H,4,7-8,26H2,1-3H3,(H,30,31,32)/t11-,13-,15+,18-/m0/s1.
What are the key properties of 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine?
7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine has a molecular weight of 481.97 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-N,N-dimethylquinoxalin-2-amine is sourced from PubChem (CID 155673137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).