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

C17H34N10O — CID 58865436

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

(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 58865436) has the molecular formula C17H34N10O and a molecular weight of 394.53 g/mol. Its IUPAC name is (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

• Compound Name: (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• PubChem CID: 58865436
• Molecular Formula: C17H34N10O
• Molecular Weight: 394.53 g/mol
• Exact Mass: 394.29
• IUPAC Name: (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
• SMILES: COCCCNc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1
• InChI: InChI=1S/C17H34N10O/c1-28-4-2-3-22-15-23-16(26-7-11(18)5-12(19)8-26)25-17(24-15)27-9-13(20)6-14(21)10-27/h11-14H,2-10,18-21H2,1H3,(H,22,23,24,25)/t11-,12+,13-,14+
• InChIKey: QKKCCNXGUPYYDM-KPWCQOOUSA-N
• XLogP: -1.95
• TPSA: 170.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.53
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 58865436) is (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

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

The canonical SMILES for (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is COCCCNc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1.

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

The InChIKey is QKKCCNXGUPYYDM-KPWCQOOUSA-N. The full InChI is InChI=1S/C17H34N10O/c1-28-4-2-3-22-15-23-16(26-7-11(18)5-12(19)8-26)25-17(24-15)27-9-13(20)6-14(21)10-27/h11-14H,2-10,18-21H2,1H3,(H,22,23,24,25)/t11-,12+,13-,14+.

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

(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 394.53 g/mol, XLogP of -1.95, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(3-methoxypropylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 58865436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).