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

C25H27ClFN9O2 — CID 155673149

IUPAC[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESN[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2n[nH]c(-c3ccc4ncc(N5CCOCC5)nc4c3Cl)c2nc1CO
InChIInChI=1S/C25H27ClFN9O2/c26-19-13(2-3-15-22(19)31-18(10-29-15)35-5-7-38-8-6-35)21-23-24(34-33-21)32-25(16(11-37)30-23)36-12-1-4-17(36)20(27)14(28)9-12/h2-3,10,12,14,17,20,37H,1,4-9,11,28H2,(H,32,33,34)/t12-,14-,17+,20-/m0/s1
InChIKeyVXHGOHDEYPFCHT-AJRGADBESA-N
MW540.00 g/mol
LogP2.35
Rot. Bonds4

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

[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 155673149) has the molecular formula C25H27ClFN9O2 and a molecular weight of 540.00 g/mol. Its IUPAC name is [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

Compound Name[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
PubChem CID155673149
Molecular FormulaC25H27ClFN9O2
Molecular Weight540.00 g/mol
Exact Mass539.20
IUPAC Name[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol
SMILESN[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2n[nH]c(-c3ccc4ncc(N5CCOCC5)nc4c3Cl)c2nc1CO
InChIInChI=1S/C25H27ClFN9O2/c26-19-13(2-3-15-22(19)31-18(10-29-15)35-5-7-38-8-6-35)21-23-24(34-33-21)32-25(16(11-37)30-23)36-12-1-4-17(36)20(27)14(28)9-12/h2-3,10,12,14,17,20,37H,1,4-9,11,28H2,(H,32,33,34)/t12-,14-,17+,20-/m0/s1
InChIKeyVXHGOHDEYPFCHT-AJRGADBESA-N
XLogP2.35
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.00
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The IUPAC name of [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 155673149) is [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol.
What is the SMILES notation for [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The canonical SMILES for [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is N[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2n[nH]c(-c3ccc4ncc(N5CCOCC5)nc4c3Cl)c2nc1CO.
What is the InChIKey of [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
The InChIKey is VXHGOHDEYPFCHT-AJRGADBESA-N. The full InChI is InChI=1S/C25H27ClFN9O2/c26-19-13(2-3-15-22(19)31-18(10-29-15)35-5-7-38-8-6-35)21-23-24(34-33-21)32-25(16(11-37)30-23)36-12-1-4-17(36)20(27)14(28)9-12/h2-3,10,12,14,17,20,37H,1,4-9,11,28H2,(H,32,33,34)/t12-,14-,17+,20-/m0/s1.
What are the key properties of [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol?
[6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 540.00 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1R,2S,3S,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(5-chloro-3-morpholin-4-ylquinoxalin-6-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 155673149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).