2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C32H36Cl2N10 — CID 46227650

About 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 46227650) has the molecular formula C32H36Cl2N10 and a molecular weight of 631.62 g/mol. Its IUPAC name is 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 46227650
• Molecular Formula: C32H36Cl2N10
• Molecular Weight: 631.62 g/mol
• Exact Mass: 630.25
• IUPAC Name: 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: NC(CCNc1nc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1)c1ccnc2cc(Cl)ccc12
• InChI: InChI=1S/C32H36Cl2N10/c33-21-5-7-24-23(9-14-37-28(24)19-21)26(35)10-15-40-31-41-30(42-32(43-31)44-17-2-1-3-18-44)39-13-4-12-36-27-11-16-38-29-20-22(34)6-8-25(27)29/h5-9,11,14,16,19-20,26H,1-4,10,12-13,15,17-18,35H2,(H,36,38)(H2,39,40,41,42,43)
• InChIKey: NTHQIZRRRSZZPX-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 129.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 46227650) is 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is NC(CCNc1nc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1)c1ccnc2cc(Cl)ccc12.

What is the InChIKey of 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

The InChIKey is NTHQIZRRRSZZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N10/c33-21-5-7-24-23(9-14-37-28(24)19-21)26(35)10-15-40-31-41-30(42-32(43-31)44-17-2-1-3-18-44)39-13-4-12-36-27-11-16-38-29-20-22(34)6-8-25(27)29/h5-9,11,14,16,19-20,26H,1-4,10,12-13,15,17-18,35H2,(H,36,38)(H2,39,40,41,42,43).

What are the key properties of 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?

2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 631.62 g/mol, XLogP of 6.68, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-amino-3-(7-chloroquinolin-4-yl)propyl]-4-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46227650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).