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

C29H32F3N7O4 — CID 25168376

IUPACN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide
SMILESO=C(NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1)c1ccccc1
InChIInChI=1S/C29H32F3N7O4/c30-29(31,32)43-25-9-5-4-8-21(25)15-34-28-35-16-24(39(41)42)26(37-28)33-14-19-10-12-23(13-11-19)38-17-22(18-38)36-27(40)20-6-2-1-3-7-20/h1-9,16,19,22-23H,10-15,17-18H2,(H,36,40)(H2,33,34,35,37)
InChIKeyBWQJGEULISTUAM-UHFFFAOYSA-N
MW599.61 g/mol
LogP4.98
Rot. Bonds11

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

N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide (PubChem CID 25168376) has the molecular formula C29H32F3N7O4 and a molecular weight of 599.61 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]benzamide.

Molecular Properties

Compound NameN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide
PubChem CID25168376
Molecular FormulaC29H32F3N7O4
Molecular Weight599.61 g/mol
Exact Mass599.25
IUPAC NameN-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide
SMILESO=C(NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1)c1ccccc1
InChIInChI=1S/C29H32F3N7O4/c30-29(31,32)43-25-9-5-4-8-21(25)15-34-28-35-16-24(39(41)42)26(37-28)33-14-19-10-12-23(13-11-19)38-17-22(18-38)36-27(40)20-6-2-1-3-7-20/h1-9,16,19,22-23H,10-15,17-18H2,(H,36,40)(H2,33,34,35,37)
InChIKeyBWQJGEULISTUAM-UHFFFAOYSA-N
XLogP4.98
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
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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Related Compounds

PKC-theta inhibitor
CID 10253430
N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride
CID 44532812
4-[[4-[(2-methoxyphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 164625916
N-[5-[(2-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
CID 122633871
4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951425
N4-(4-amino-cyclohexylmethyl)-5-nitro-N2-(2-trifluoromethoxy-benzyl)-pyrimidine-2,4-diamine
CID 16202211
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethoxy)benzamide
CID 23027074
2-[[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide
CID 25167445
4-N-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167577
5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167579
2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
CID 25167580
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]benzamide
CID 25167581

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]benzamide?
The IUPAC name of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide (CID 25168376) is N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide.
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]benzamide?
The canonical SMILES for N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide is O=C(NC1CN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1)c1ccccc1.
What is the InChIKey of N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide?
The InChIKey is BWQJGEULISTUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4/c30-29(31,32)43-25-9-5-4-8-21(25)15-34-28-35-16-24(39(41)42)26(37-28)33-14-19-10-12-23(13-11-19)38-17-22(18-38)36-27(40)20-6-2-1-3-7-20/h1-9,16,19,22-23H,10-15,17-18H2,(H,36,40)(H2,33,34,35,37).
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]benzamide?
N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-yl]benzamide has a molecular weight of 599.61 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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]benzamide is sourced from PubChem (CID 25168376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).