2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C24H31F3N6O5S — CID 91537453

IUPAC2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)C1CCN(C2CCC(CN(Cc3ccccc3OC(F)(F)F)c3ncc([N+](=O)[O-])c(N)n3)CC2)C1
InChIInChI=1S/C24H31F3N6O5S/c1-39(36,37)19-10-11-31(15-19)18-8-6-16(7-9-18)13-32(23-29-12-20(33(34)35)22(28)30-23)14-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,12,16,18-19H,6-11,13-15H2,1H3,(H2,28,29,30)
InChIKeyLJZXFJAFFCYEAT-UHFFFAOYSA-N
MW572.61 g/mol
LogP3.55
Rot. Bonds9

About 2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 91537453) has the molecular formula C24H31F3N6O5S and a molecular weight of 572.61 g/mol. Its IUPAC name is 2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID91537453
Molecular FormulaC24H31F3N6O5S
Molecular Weight572.61 g/mol
Exact Mass572.20
IUPAC Name2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)C1CCN(C2CCC(CN(Cc3ccccc3OC(F)(F)F)c3ncc([N+](=O)[O-])c(N)n3)CC2)C1
InChIInChI=1S/C24H31F3N6O5S/c1-39(36,37)19-10-11-31(15-19)18-8-6-16(7-9-18)13-32(23-29-12-20(33(34)35)22(28)30-23)14-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,12,16,18-19H,6-11,13-15H2,1H3,(H2,28,29,30)
InChIKeyLJZXFJAFFCYEAT-UHFFFAOYSA-N
XLogP3.55
TPSA144.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
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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Related Compounds

PKC-theta inhibitor
CID 10253430
N2-(2-methoxybenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10431115
5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11605627
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951248
5-nitro-4-N-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951252
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
2-[[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide
CID 25167445
5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167579
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
CID 25167712
2-[[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol
CID 25167849
1-(trans-4-{[(5-Nitro-2-{[2-(trifluoromethoxy)benzyl]amino}pyrimidin-4-yl)amino]methyl}cyclohexyl)azetidin-3-one
CID 25168241

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 91537453) is 2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is CS(=O)(=O)C1CCN(C2CCC(CN(Cc3ccccc3OC(F)(F)F)c3ncc([N+](=O)[O-])c(N)n3)CC2)C1.
What is the InChIKey of 2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is LJZXFJAFFCYEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O5S/c1-39(36,37)19-10-11-31(15-19)18-8-6-16(7-9-18)13-32(23-29-12-20(33(34)35)22(28)30-23)14-17-4-2-3-5-21(17)38-24(25,26)27/h2-5,12,16,18-19H,6-11,13-15H2,1H3,(H2,28,29,30).
What are the key properties of 2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 572.61 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(3-methylsulfonylpyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91537453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).