(3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C19H28ClN11O2 — CID 58949227

About (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

(3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 58949227) has the molecular formula C19H28ClN11O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

• Compound Name: (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• PubChem CID: 58949227
• Molecular Formula: C19H28ClN11O2
• Molecular Weight: 477.96 g/mol
• Exact Mass: 477.21
• IUPAC Name: (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc([N+](=O)[O-])c(Cl)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C19H28ClN11O2/c20-15-5-14(1-2-16(15)31(32)33)25-17-26-18(29-6-10(21)3-11(22)7-29)28-19(27-17)30-8-12(23)4-13(24)9-30/h1-2,5,10-13H,3-4,6-9,21-24H2,(H,25,26,27,28)/t10-,11+,12-,13+
• InChIKey: DJQOPGMKNYZPRH-MPZDIEGVSA-N
• XLogP: -0.09
• TPSA: 204.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.96
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

The IUPAC name of (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 58949227) is (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

What is the SMILES notation for (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

The canonical SMILES for (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc([N+](=O)[O-])c(Cl)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

What is the InChIKey of (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

The InChIKey is DJQOPGMKNYZPRH-MPZDIEGVSA-N. The full InChI is InChI=1S/C19H28ClN11O2/c20-15-5-14(1-2-16(15)31(32)33)25-17-26-18(29-6-10(21)3-11(22)7-29)28-19(27-17)30-8-12(23)4-13(24)9-30/h1-2,5,10-13H,3-4,6-9,21-24H2,(H,25,26,27,28)/t10-,11+,12-,13+.

What are the key properties of (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?

(3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 477.96 g/mol, XLogP of -0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-[4-(3-chloro-4-nitroanilino)-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 58949227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).