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

C25H27ClFN9O — CID 155673200

IUPAC(1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCc1nc2c(-c3ccc4ncc(N5CCOCC5)nc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C25H27ClFN9O/c1-12-25(36-13-2-5-17(36)20(27)15(28)10-13)32-24-23(30-12)21(33-34-24)14-3-4-16-22(19(14)26)31-18(11-29-16)35-6-8-37-9-7-35/h3-4,11,13,15,17,20H,2,5-10,28H2,1H3,(H,32,33,34)/t13-,15-,17+,20-/m0/s1
InChIKeyUXAMTIYKSZRJTH-UXYNSRGZSA-N
MW524.00 g/mol
LogP3.17
Rot. Bonds3

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

(1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 155673200) has the molecular formula C25H27ClFN9O and a molecular weight of 524.00 g/mol. Its IUPAC name is (1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID155673200
Molecular FormulaC25H27ClFN9O
Molecular Weight524.00 g/mol
Exact Mass523.20
IUPAC Name(1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine
SMILESCc1nc2c(-c3ccc4ncc(N5CCOCC5)nc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2
InChIInChI=1S/C25H27ClFN9O/c1-12-25(36-13-2-5-17(36)20(27)15(28)10-13)32-24-23(30-12)21(33-34-24)14-3-4-16-22(19(14)26)31-18(11-29-16)35-6-8-37-9-7-35/h3-4,11,13,15,17,20H,2,5-10,28H2,1H3,(H,32,33,34)/t13-,15-,17+,20-/m0/s1
InChIKeyUXAMTIYKSZRJTH-UXYNSRGZSA-N
XLogP3.17
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine (CID 155673200) is (1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine is Cc1nc2c(-c3ccc4ncc(N5CCOCC5)nc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](N)C2.
What is the InChIKey of (1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is UXAMTIYKSZRJTH-UXYNSRGZSA-N. The full InChI is InChI=1S/C25H27ClFN9O/c1-12-25(36-13-2-5-17(36)20(27)15(28)10-13)32-24-23(30-12)21(33-34-24)14-3-4-16-22(19(14)26)31-18(11-29-16)35-6-8-37-9-7-35/h3-4,11,13,15,17,20H,2,5-10,28H2,1H3,(H,32,33,34)/t13-,15-,17+,20-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine?
(1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 524.00 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-8-[3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 155673200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).