4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine

C30H36ClN9O — CID 51346923

About 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine

4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine (PubChem CID 51346923) has the molecular formula C30H36ClN9O and a molecular weight of 574.13 g/mol. Its IUPAC name is 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine
• PubChem CID: 51346923
• Molecular Formula: C30H36ClN9O
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.27
• IUPAC Name: 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine
• SMILES: NCCCC1CN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCCCC3)n2)CCO1
• InChI: InChI=1S/C30H36ClN9O/c31-21-6-11-25-26(12-14-33-27(25)19-21)34-22-7-9-23(10-8-22)35-28-36-29(39-15-2-1-3-16-39)38-30(37-28)40-17-18-41-24(20-40)5-4-13-32/h6-12,14,19,24H,1-5,13,15-18,20,32H2,(H,33,34)(H,35,36,37,38)
• InChIKey: WHCDRHXYQXDPJB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 117.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine?

The IUPAC name of 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine (CID 51346923) is 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine.

What is the SMILES notation for 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine?

The canonical SMILES for 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine is NCCCC1CN(c2nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N3CCCCC3)n2)CCO1.

What is the InChIKey of 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine?

The InChIKey is WHCDRHXYQXDPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN9O/c31-21-6-11-25-26(12-14-33-27(25)19-21)34-22-7-9-23(10-8-22)35-28-36-29(39-15-2-1-3-16-39)38-30(37-28)40-17-18-41-24(20-40)5-4-13-32/h6-12,14,19,24H,1-5,13,15-18,20,32H2,(H,33,34)(H,35,36,37,38).

What are the key properties of 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine?

4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine has a molecular weight of 574.13 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[2-(3-aminopropyl)morpholin-4-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]-1-N-(7-chloroquinolin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 51346923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).