(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol

C25H29F3N8O4 — CID 59845670

IUPAC(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol
SMILESO=[N+]([O-])c1cnc(NCc2cnccc2OC(F)(F)F)nc1NCC1CCC(NC[C@@H](O)c2cccnc2)CC1
InChIInChI=1S/C25H29F3N8O4/c26-25(27,28)40-22-7-9-30-12-18(22)13-33-24-34-14-20(36(38)39)23(35-24)32-10-16-3-5-19(6-4-16)31-15-21(37)17-2-1-8-29-11-17/h1-2,7-9,11-12,14,16,19,21,31,37H,3-6,10,13,15H2,(H2,32,33,34,35)/t16?,19?,21-/m1/s1
InChIKeyYULHZBARLJUOOG-VFIGECHUSA-N
MW562.55 g/mol
LogP3.98
Rot. Bonds12

About (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol

(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol (PubChem CID 59845670) has the molecular formula C25H29F3N8O4 and a molecular weight of 562.55 g/mol. Its IUPAC name is (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol
PubChem CID59845670
Molecular FormulaC25H29F3N8O4
Molecular Weight562.55 g/mol
Exact Mass562.23
IUPAC Name(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol
SMILESO=[N+]([O-])c1cnc(NCc2cnccc2OC(F)(F)F)nc1NCC1CCC(NC[C@@H](O)c2cccnc2)CC1
InChIInChI=1S/C25H29F3N8O4/c26-25(27,28)40-22-7-9-30-12-18(22)13-33-24-34-14-20(36(38)39)23(35-24)32-10-16-3-5-19(6-4-16)31-15-21(37)17-2-1-8-29-11-17/h1-2,7-9,11-12,14,16,19,21,31,37H,3-6,10,13,15H2,(H2,32,33,34,35)/t16?,19?,21-/m1/s1
InChIKeyYULHZBARLJUOOG-VFIGECHUSA-N
XLogP3.98
TPSA160.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol?
The IUPAC name of (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol (CID 59845670) is (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol.
What is the SMILES notation for (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol?
The canonical SMILES for (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol is O=[N+]([O-])c1cnc(NCc2cnccc2OC(F)(F)F)nc1NCC1CCC(NC[C@@H](O)c2cccnc2)CC1.
What is the InChIKey of (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol?
The InChIKey is YULHZBARLJUOOG-VFIGECHUSA-N. The full InChI is InChI=1S/C25H29F3N8O4/c26-25(27,28)40-22-7-9-30-12-18(22)13-33-24-34-14-20(36(38)39)23(35-24)32-10-16-3-5-19(6-4-16)31-15-21(37)17-2-1-8-29-11-17/h1-2,7-9,11-12,14,16,19,21,31,37H,3-6,10,13,15H2,(H2,32,33,34,35)/t16?,19?,21-/m1/s1.
What are the key properties of (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol?
(1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol has a molecular weight of 562.55 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-[[[5-nitro-2-[[4-(trifluoromethoxy)-3-pyridinyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-pyridin-3-ylethanol is sourced from PubChem (CID 59845670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).