N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine

C28H33N5O2 — CID 157439335

IUPACN-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3nccc(-c4ccccc4)n3)C2)cc1
InChIInChI=1S/C28H33N5O2/c34-33(35)25-14-12-24(13-15-25)32-18-6-7-21(20-32)19-23-10-4-5-11-26(23)30-28-29-17-16-27(31-28)22-8-2-1-3-9-22/h1-3,8-9,12-17,21,23,26H,4-7,10-11,18-20H2,(H,29,30,31)/t21-,23+,26-/m1/s1
InChIKeyBRMDBHRAOSWIRV-VIICAESSSA-N
MW471.61 g/mol
LogP6.33
Rot. Bonds7

About N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine

N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine (PubChem CID 157439335) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine
PubChem CID157439335
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC NameN-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3nccc(-c4ccccc4)n3)C2)cc1
InChIInChI=1S/C28H33N5O2/c34-33(35)25-14-12-24(13-15-25)32-18-6-7-21(20-32)19-23-10-4-5-11-26(23)30-28-29-17-16-27(31-28)22-8-2-1-3-9-22/h1-3,8-9,12-17,21,23,26H,4-7,10-11,18-20H2,(H,29,30,31)/t21-,23+,26-/m1/s1
InChIKeyBRMDBHRAOSWIRV-VIICAESSSA-N
XLogP6.33
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine
CID 147753584
N-[(1R,2S)-2-[[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine
CID 159873090
4-pyridin-4-yl-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
CID 146829053
trans-(1R,2R)-1-N-[(3S)-1-(4-nitrophenyl)piperidin-3-yl]-2-N-(5-phenyl-1,3-thiazol-2-yl)cyclohexane-1,2-diamine
CID 89389533
4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
CID 158055483
2-fluoro-4-[(3R)-3-[[(1S,2R)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]cyclohexyl]methyl]piperidin-1-yl]benzonitrile
CID 162261117
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide
CID 157262453
(1R)-1-[3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]phenyl]ethanol
CID 159463248
3-[2-[[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
CID 160513409
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
N-[(1R,2S)-2-[[(1R,4R,6R)-2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-6-yl]methyl]cyclohexyl]-5-phenyl-1,3-oxazol-2-amine
CID 159950672
N-[(1R,2S)-2-[[(3R)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]piperidin-3-yl]methyl]cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 160661961

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine?
The IUPAC name of N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine (CID 157439335) is N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine.
What is the SMILES notation for N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine?
The canonical SMILES for N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine is O=[N+]([O-])c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3nccc(-c4ccccc4)n3)C2)cc1.
What is the InChIKey of N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine?
The InChIKey is BRMDBHRAOSWIRV-VIICAESSSA-N. The full InChI is InChI=1S/C28H33N5O2/c34-33(35)25-14-12-24(13-15-25)32-18-6-7-21(20-32)19-23-10-4-5-11-26(23)30-28-29-17-16-27(31-28)22-8-2-1-3-9-22/h1-3,8-9,12-17,21,23,26H,4-7,10-11,18-20H2,(H,29,30,31)/t21-,23+,26-/m1/s1.
What are the key properties of N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine?
N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine has a molecular weight of 471.61 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[(3R)-1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]-4-phenylpyrimidin-2-amine is sourced from PubChem (CID 157439335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).