3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine

C23H26ClF3N6 — CID 130227602

IUPAC3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine
SMILESCN1CCN(CCCNc2cnc(N)c(-c3ccc4cccc(Cl)c4n3)c2C(F)(F)F)CC1
InChIInChI=1S/C23H26ClF3N6/c1-32-10-12-33(13-11-32)9-3-8-29-18-14-30-22(28)19(20(18)23(25,26)27)17-7-6-15-4-2-5-16(24)21(15)31-17/h2,4-7,14,29H,3,8-13H2,1H3,(H2,28,30)
InChIKeyDPOHZQJZRLSLOI-UHFFFAOYSA-N
MW478.95 g/mol
LogP4.60
Rot. Bonds6

About 3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine

3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine (PubChem CID 130227602) has the molecular formula C23H26ClF3N6 and a molecular weight of 478.95 g/mol. Its IUPAC name is 3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine.

Molecular Properties

Compound Name3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine
PubChem CID130227602
Molecular FormulaC23H26ClF3N6
Molecular Weight478.95 g/mol
Exact Mass478.19
IUPAC Name3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine
SMILESCN1CCN(CCCNc2cnc(N)c(-c3ccc4cccc(Cl)c4n3)c2C(F)(F)F)CC1
InChIInChI=1S/C23H26ClF3N6/c1-32-10-12-33(13-11-32)9-3-8-29-18-14-30-22(28)19(20(18)23(25,26)27)17-7-6-15-4-2-5-16(24)21(15)31-17/h2,4-7,14,29H,3,8-13H2,1H3,(H2,28,30)
InChIKeyDPOHZQJZRLSLOI-UHFFFAOYSA-N
XLogP4.60
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine?
The IUPAC name of 3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine (CID 130227602) is 3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine.
What is the SMILES notation for 3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine?
The canonical SMILES for 3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine is CN1CCN(CCCNc2cnc(N)c(-c3ccc4cccc(Cl)c4n3)c2C(F)(F)F)CC1.
What is the InChIKey of 3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine?
The InChIKey is DPOHZQJZRLSLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6/c1-32-10-12-33(13-11-32)9-3-8-29-18-14-30-22(28)19(20(18)23(25,26)27)17-7-6-15-4-2-5-16(24)21(15)31-17/h2,4-7,14,29H,3,8-13H2,1H3,(H2,28,30).
What are the key properties of 3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine?
3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine has a molecular weight of 478.95 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloroquinolin-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethyl)pyridine-2,5-diamine is sourced from PubChem (CID 130227602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).