trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine

C27H31N7O2 — CID 118425887

About trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine

trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine (PubChem CID 118425887) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine.

Molecular Properties

• Compound Name: trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
• PubChem CID: 118425887
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine
• SMILES: CCc1cnc(N[C@@H]2CCC[C@](C)(NCc3ccc([N+](=O)[O-])cn3)C2)nc1-c1c[nH]c2ccccc12
• InChI: InChI=1S/C27H31N7O2/c1-3-18-14-30-26(33-25(18)23-17-29-24-9-5-4-8-22(23)24)32-19-7-6-12-27(2,13-19)31-15-20-10-11-21(16-28-20)34(35)36/h4-5,8-11,14,16-17,19,29,31H,3,6-7,12-13,15H2,1-2H3,(H,30,32,33)/t19-,27+/m1/s1
• InChIKey: WPBGHSKHIRHABD-WINIVTDRSA-N
• XLogP: 5.39
• TPSA: 121.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?

The IUPAC name of trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine (CID 118425887) is trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine.

What is the SMILES notation for trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?

The canonical SMILES for trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine is CCc1cnc(N[C@@H]2CCC[C@](C)(NCc3ccc([N+](=O)[O-])cn3)C2)nc1-c1c[nH]c2ccccc12.

What is the InChIKey of trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?

The InChIKey is WPBGHSKHIRHABD-WINIVTDRSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-3-18-14-30-26(33-25(18)23-17-29-24-9-5-4-8-22(23)24)32-19-7-6-12-27(2,13-19)31-15-20-10-11-21(16-28-20)34(35)36/h4-5,8-11,14,16-17,19,29,31H,3,6-7,12-13,15H2,1-2H3,(H,30,32,33)/t19-,27+/m1/s1.

What are the key properties of trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine?

trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine has a molecular weight of 485.59 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-3-N-[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-methyl-1-N-[(5-nitro-2-pyridinyl)methyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 118425887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).