N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide

C23H30F3N7O5S — CID 25168244

IUPACN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C23H30F3N7O5S/c1-39(36,37)31-17-13-32(14-17)18-8-6-15(7-9-18)10-27-21-19(33(34)35)12-29-22(30-21)28-11-16-4-2-3-5-20(16)38-23(24,25)26/h2-5,12,15,17-18,31H,6-11,13-14H2,1H3,(H2,27,28,29,30)
InChIKeyDQHONTACAPIHJF-UHFFFAOYSA-N
MW573.60 g/mol
LogP3.10
Rot. Bonds11

About N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide

N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide (PubChem CID 25168244) has the molecular formula C23H30F3N7O5S and a molecular weight of 573.60 g/mol. Its IUPAC name is N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide
PubChem CID25168244
Molecular FormulaC23H30F3N7O5S
Molecular Weight573.60 g/mol
Exact Mass573.20
IUPAC NameN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C23H30F3N7O5S/c1-39(36,37)31-17-13-32(14-17)18-8-6-15(7-9-18)10-27-21-19(33(34)35)12-29-22(30-21)28-11-16-4-2-3-5-20(16)38-23(24,25)26/h2-5,12,15,17-18,31H,6-11,13-14H2,1H3,(H2,27,28,29,30)
InChIKeyDQHONTACAPIHJF-UHFFFAOYSA-N
XLogP3.10
TPSA151.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide (CID 25168244) is N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?
The InChIKey is DQHONTACAPIHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N7O5S/c1-39(36,37)31-17-13-32(14-17)18-8-6-15(7-9-18)10-27-21-19(33(34)35)12-29-22(30-21)28-11-16-4-2-3-5-20(16)38-23(24,25)26/h2-5,12,15,17-18,31H,6-11,13-14H2,1H3,(H2,27,28,29,30).
What are the key properties of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide?
N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide has a molecular weight of 573.60 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 25168244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).