[5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol

C22H29N7O3S — CID 156601021

IUPAC[5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol
SMILESCCS(=O)(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3nc(CO)ccc13)C2
InChIInChI=1S/C22H29N7O3S/c1-3-33(31,32)29-16-5-6-17(29)10-15(9-16)24-22-18-7-4-14(12-30)23-19(18)11-20(26-22)25-21-8-13(2)27-28-21/h4,7-8,11,15-17,30H,3,5-6,9-10,12H2,1-2H3,(H3,24,25,26,27,28)/t15?,16-,17+
InChIKeyKCFYGUBRIYYBQA-ALOPSCKCSA-N
MW471.59 g/mol
LogP2.65
Rot. Bonds7

About [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol

[5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol (PubChem CID 156601021) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol.

Molecular Properties

Compound Name[5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol
PubChem CID156601021
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name[5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol
SMILESCCS(=O)(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3nc(CO)ccc13)C2
InChIInChI=1S/C22H29N7O3S/c1-3-33(31,32)29-16-5-6-17(29)10-15(9-16)24-22-18-7-4-14(12-30)23-19(18)11-20(26-22)25-21-8-13(2)27-28-21/h4,7-8,11,15-17,30H,3,5-6,9-10,12H2,1-2H3,(H3,24,25,26,27,28)/t15?,16-,17+
InChIKeyKCFYGUBRIYYBQA-ALOPSCKCSA-N
XLogP2.65
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol?
The IUPAC name of [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol (CID 156601021) is [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol.
What is the SMILES notation for [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol?
The canonical SMILES for [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol is CCS(=O)(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3nc(CO)ccc13)C2.
What is the InChIKey of [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol?
The InChIKey is KCFYGUBRIYYBQA-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-3-33(31,32)29-16-5-6-17(29)10-15(9-16)24-22-18-7-4-14(12-30)23-19(18)11-20(26-22)25-21-8-13(2)27-28-21/h4,7-8,11,15-17,30H,3,5-6,9-10,12H2,1-2H3,(H3,24,25,26,27,28)/t15?,16-,17+.
What are the key properties of [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol?
[5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol has a molecular weight of 471.59 g/mol, XLogP of 2.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(1R,5S)-8-ethylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol is sourced from PubChem (CID 156601021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).