(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol

C27H31F3N6O4 — CID 25167985

IUPAC(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NC[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C27H31F3N6O4/c28-27(29,30)40-24-9-5-4-8-20(24)15-33-26-34-16-22(36(38)39)25(35-26)32-14-18-10-12-21(13-11-18)31-17-23(37)19-6-2-1-3-7-19/h1-9,16,18,21,23,31,37H,10-15,17H2,(H2,32,33,34,35)/t18?,21?,23-/m1/s1
InChIKeyOQUVXNZZNJNSMX-PSGUAHCZSA-N
MW560.58 g/mol
LogP5.19
Rot. Bonds12

About (1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol

(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol (PubChem CID 25167985) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is (1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
PubChem CID25167985
Molecular FormulaC27H31F3N6O4
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC Name(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NC[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C27H31F3N6O4/c28-27(29,30)40-24-9-5-4-8-20(24)15-33-26-34-16-22(36(38)39)25(35-26)32-14-18-10-12-21(13-11-18)31-17-23(37)19-6-2-1-3-7-19/h1-9,16,18,21,23,31,37H,10-15,17H2,(H2,32,33,34,35)/t18?,21?,23-/m1/s1
InChIKeyOQUVXNZZNJNSMX-PSGUAHCZSA-N
XLogP5.19
TPSA134.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 (1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol?
The IUPAC name of (1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol (CID 25167985) is (1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol?
The canonical SMILES for (1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NC[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of (1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol?
The InChIKey is OQUVXNZZNJNSMX-PSGUAHCZSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c28-27(29,30)40-24-9-5-4-8-20(24)15-33-26-34-16-22(36(38)39)25(35-26)32-14-18-10-12-21(13-11-18)31-17-23(37)19-6-2-1-3-7-19/h1-9,16,18,21,23,31,37H,10-15,17H2,(H2,32,33,34,35)/t18?,21?,23-/m1/s1.
What are the key properties of (1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol?
(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol has a molecular weight of 560.58 g/mol, XLogP of 5.19, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol is sourced from PubChem (CID 25167985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).