N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide

C33H45FN6O7S — CID 166131374

IUPACN-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide
SMILESC[C@@H]1COC[C@H](C)N1C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)C4COC4)CO3)CC2)C1
InChIInChI=1S/C33H45FN6O7S/c1-22-14-44-15-23(2)40(22)32(41)28-11-24(34)3-6-29(28)47-30-12-35-21-36-31(30)39-19-33(20-39)7-9-38(10-8-33)13-26-5-4-25(16-46-26)37-48(42,43)27-17-45-18-27/h3,6,11-12,21-23,25-27,37H,4-5,7-10,13-20H2,1-2H3/t22-,23+,25-,26+/m1/s1
InChIKeyRYTGRRNMLSXVBU-RYJQUDHMSA-N
MW688.82 g/mol
LogP2.43
Rot. Bonds9

About N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide

N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide (PubChem CID 166131374) has the molecular formula C33H45FN6O7S and a molecular weight of 688.82 g/mol. Its IUPAC name is N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide
PubChem CID166131374
Molecular FormulaC33H45FN6O7S
Molecular Weight688.82 g/mol
Exact Mass688.31
IUPAC NameN-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide
SMILESC[C@@H]1COC[C@H](C)N1C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)C4COC4)CO3)CC2)C1
InChIInChI=1S/C33H45FN6O7S/c1-22-14-44-15-23(2)40(22)32(41)28-11-24(34)3-6-29(28)47-30-12-35-21-36-31(30)39-19-33(20-39)7-9-38(10-8-33)13-26-5-4-25(16-46-26)37-48(42,43)27-17-45-18-27/h3,6,11-12,21-23,25-27,37H,4-5,7-10,13-20H2,1-2H3/t22-,23+,25-,26+/m1/s1
InChIKeyRYTGRRNMLSXVBU-RYJQUDHMSA-N
XLogP2.43
TPSA135.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide with MolForge

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Related Compounds

(2S)-N-[(3R,6S)-6-[[2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]-2-methylpyrrolidine-1-sulfonamide
CID 167320967
[(3R,5R)-3,5-dimethylmorpholin-4-yl]-[5-fluoro-2-[4-[7-[[(2S,5R)-5-(2,2,2-trifluoroethylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxyphenyl]methanone
CID 166131272
lithium 5-fluoro-2-[4-[7-[[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxybenzoate
CID 166131361
N-cyclopropyl-5-fluoro-2-[4-[7-[[(2R,5S)-5-(methylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 166131493
N-(3,3-difluorocyclobutyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfonylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 166131421
tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166131259
N-(2,2-difluoroethyl)-2-[4-[7-[[(2S,5R)-5-(ethylsulfamoylamino)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 166131404
N-ethyl-5-fluoro-2-[4-[7-[[(2S,5R)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 166131438
2-[4-[7-[[(2S,5R)-5-(ethylsulfamoyl)oxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-hydroxycyclobutyl)-N-propan-2-ylbenzamide
CID 167320968
7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane
CID 174217771
2-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 166131373
[5-fluoro-2-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxyphenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 166131372

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide?
The IUPAC name of N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide (CID 166131374) is N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide.
What is the SMILES notation for N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide?
The canonical SMILES for N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide is C[C@@H]1COC[C@H](C)N1C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](NS(=O)(=O)C4COC4)CO3)CC2)C1.
What is the InChIKey of N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide?
The InChIKey is RYTGRRNMLSXVBU-RYJQUDHMSA-N. The full InChI is InChI=1S/C33H45FN6O7S/c1-22-14-44-15-23(2)40(22)32(41)28-11-24(34)3-6-29(28)47-30-12-35-21-36-31(30)39-19-33(20-39)7-9-38(10-8-33)13-26-5-4-25(16-46-26)37-48(42,43)27-17-45-18-27/h3,6,11-12,21-23,25-27,37H,4-5,7-10,13-20H2,1-2H3/t22-,23+,25-,26+/m1/s1.
What are the key properties of N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide?
N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide has a molecular weight of 688.82 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-[[2-[5-[2-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]oxan-3-yl]oxetane-3-sulfonamide is sourced from PubChem (CID 166131374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).