2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one

C25H33N7OS — CID 156600998

IUPAC2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one
SMILESCCSC(C)C(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3ncccc13)C2
InChIInChI=1S/C25H33N7OS/c1-4-34-16(3)25(33)32-18-7-5-8-19(32)13-17(12-18)27-24-20-9-6-10-26-21(20)14-22(29-24)28-23-11-15(2)30-31-23/h6,9-11,14,16-19H,4-5,7-8,12-13H2,1-3H3,(H3,27,28,29,30,31)/t16?,17?,18-,19+
InChIKeyCMBOTNLJGNGDPR-YHFFBGSDSA-N
MW479.65 g/mol
LogP4.87
Rot. Bonds7

About 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one

2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one (PubChem CID 156600998) has the molecular formula C25H33N7OS and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one
PubChem CID156600998
Molecular FormulaC25H33N7OS
Molecular Weight479.65 g/mol
Exact Mass479.25
IUPAC Name2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one
SMILESCCSC(C)C(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3ncccc13)C2
InChIInChI=1S/C25H33N7OS/c1-4-34-16(3)25(33)32-18-7-5-8-19(32)13-17(12-18)27-24-20-9-6-10-26-21(20)14-22(29-24)28-23-11-15(2)30-31-23/h6,9-11,14,16-19H,4-5,7-8,12-13H2,1-3H3,(H3,27,28,29,30,31)/t16?,17?,18-,19+
InChIKeyCMBOTNLJGNGDPR-YHFFBGSDSA-N
XLogP4.87
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-N-(9-ethylsulfinyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine
CID 139375700
7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-9-pyridin-3-ylsulfanyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,6-naphthyridine-5,7-diamine
CID 146259511
1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 140802135
5-N-[(1S,5S)-9-[(5-fluoro-3-pyridinyl)sulfonyl]-9-azabicyclo[3.3.1]nonan-3-yl]-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine
CID 146259504
5-N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine;methane
CID 165092955
7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-8-(piperidin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine
CID 167341844
7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(1R,5S)-8-(4H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine
CID 167341951
3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile
CID 146645218
3-[[(5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclobutane-1-carbonitrile
CID 167341783
N-methyl-2-[[5-methyl-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]acetamide
CID 139375363
3-[(1R,5S)-3-[[7-[(5-ethyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645173
O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate
CID 169422879

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one?
The IUPAC name of 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one (CID 156600998) is 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one.
What is the SMILES notation for 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one?
The canonical SMILES for 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one is CCSC(C)C(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)cc3ncccc13)C2.
What is the InChIKey of 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one?
The InChIKey is CMBOTNLJGNGDPR-YHFFBGSDSA-N. The full InChI is InChI=1S/C25H33N7OS/c1-4-34-16(3)25(33)32-18-7-5-8-19(32)13-17(12-18)27-24-20-9-6-10-26-21(20)14-22(29-24)28-23-11-15(2)30-31-23/h6,9-11,14,16-19H,4-5,7-8,12-13H2,1-3H3,(H3,27,28,29,30,31)/t16?,17?,18-,19+.
What are the key properties of 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one?
2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one has a molecular weight of 479.65 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one is sourced from PubChem (CID 156600998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).