N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid

C33H51FN6O7S2 — CID 138611785

IUPACN-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C.CS(=O)(=O)O
InChIInChI=1S/C32H47FN6O4S.CH4O3S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2;1-5(2,3)4/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3;1H3,(H,2,3,4)
InChIKeyDRRWKLXFZMDZAG-UHFFFAOYSA-N
MW726.94 g/mol
LogP4.18
Rot. Bonds11

About N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid

N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid (PubChem CID 138611785) has the molecular formula C33H51FN6O7S2 and a molecular weight of 726.94 g/mol. Its IUPAC name is N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid.

Molecular Properties

Compound NameN-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid
PubChem CID138611785
Molecular FormulaC33H51FN6O7S2
Molecular Weight726.94 g/mol
Exact Mass726.32
IUPAC NameN-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C.CS(=O)(=O)O
InChIInChI=1S/C32H47FN6O4S.CH4O3S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2;1-5(2,3)4/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3;1H3,(H,2,3,4)
InChIKeyDRRWKLXFZMDZAG-UHFFFAOYSA-N
XLogP4.18
TPSA162.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.94
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid?
The IUPAC name of N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid (CID 138611785) is N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid.
What is the SMILES notation for N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid?
The canonical SMILES for N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C.CS(=O)(=O)O.
What is the InChIKey of N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid?
The InChIKey is DRRWKLXFZMDZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FN6O4S.CH4O3S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2;1-5(2,3)4/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3;1H3,(H,2,3,4).
What are the key properties of N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid?
N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid has a molecular weight of 726.94 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid is sourced from PubChem (CID 138611785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).