3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide

C34H43N7O5S — CID 71472331

IUPAC3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide
SMILESCc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cccc1-c1cccc(C(=O)NCCCSC2CCOC2=O)c1
InChIInChI=1S/C34H43N7O5S/c1-22-27(20-38-34-39-21-29(41(44)45)31(40-34)37-19-24-11-9-23(18-35)10-12-24)7-3-8-28(22)25-5-2-6-26(17-25)32(42)36-14-4-16-47-30-13-15-46-33(30)43/h2-3,5-8,17,21,23-24,30H,4,9-16,18-20,35H2,1H3,(H,36,42)(H2,37,38,39,40)
InChIKeyGMNFOPANZKSZNG-UHFFFAOYSA-N
MW661.83 g/mol
LogP5.32
Rot. Bonds15

About 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide

3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide (PubChem CID 71472331) has the molecular formula C34H43N7O5S and a molecular weight of 661.83 g/mol. Its IUPAC name is 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide.

Molecular Properties

Compound Name3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide
PubChem CID71472331
Molecular FormulaC34H43N7O5S
Molecular Weight661.83 g/mol
Exact Mass661.30
IUPAC Name3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide
SMILESCc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cccc1-c1cccc(C(=O)NCCCSC2CCOC2=O)c1
InChIInChI=1S/C34H43N7O5S/c1-22-27(20-38-34-39-21-29(41(44)45)31(40-34)37-19-24-11-9-23(18-35)10-12-24)7-3-8-28(22)25-5-2-6-26(17-25)32(42)36-14-4-16-47-30-13-15-46-33(30)43/h2-3,5-8,17,21,23-24,30H,4,9-16,18-20,35H2,1H3,(H,36,42)(H2,37,38,39,40)
InChIKeyGMNFOPANZKSZNG-UHFFFAOYSA-N
XLogP5.32
TPSA174.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide with MolForge

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Related Compounds

oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
CID 71043133
cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate
CID 71043132
ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate
CID 71043097
[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 24768704
N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 24768755
2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid
CID 69175265
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 142928208
3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde
CID 143499009
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
CID 10250159
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213
2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
CID 10046040

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide?
The IUPAC name of 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide (CID 71472331) is 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide.
What is the SMILES notation for 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide?
The canonical SMILES for 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide is Cc1c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cccc1-c1cccc(C(=O)NCCCSC2CCOC2=O)c1.
What is the InChIKey of 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide?
The InChIKey is GMNFOPANZKSZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O5S/c1-22-27(20-38-34-39-21-29(41(44)45)31(40-34)37-19-24-11-9-23(18-35)10-12-24)7-3-8-28(22)25-5-2-6-26(17-25)32(42)36-14-4-16-47-30-13-15-46-33(30)43/h2-3,5-8,17,21,23-24,30H,4,9-16,18-20,35H2,1H3,(H,36,42)(H2,37,38,39,40).
What are the key properties of 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide?
3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide has a molecular weight of 661.83 g/mol, XLogP of 5.32, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide is sourced from PubChem (CID 71472331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).