N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine

C26H29ClN6S — CID 155545154

About N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (PubChem CID 155545154) has the molecular formula C26H29ClN6S and a molecular weight of 493.08 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
• PubChem CID: 155545154
• Molecular Formula: C26H29ClN6S
• Molecular Weight: 493.08 g/mol
• Exact Mass: 492.19
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
• SMILES: Cc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(N2CCCC2)n1
• InChI: InChI=1S/C26H29ClN6S/c1-19-16-25(31-26(30-19)32-12-2-3-13-32)33(18-21-6-4-15-34-21)14-5-10-28-23-9-11-29-24-17-20(27)7-8-22(23)24/h4,6-9,11,15-17H,2-3,5,10,12-14,18H2,1H3,(H,28,29)
• InChIKey: GXOJMTCJIYLAEX-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.08
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine (CID 155545154) is N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine.

What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is Cc1cc(N(CCCNc2ccnc3cc(Cl)ccc23)Cc2cccs2)nc(N2CCCC2)n1.

What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?

The InChIKey is GXOJMTCJIYLAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6S/c1-19-16-25(31-26(30-19)32-12-2-3-13-32)33(18-21-6-4-15-34-21)14-5-10-28-23-9-11-29-24-17-20(27)7-8-22(23)24/h4,6-9,11,15-17H,2-3,5,10,12-14,18H2,1H3,(H,28,29).

What are the key properties of N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine?

N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine has a molecular weight of 493.08 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 155545154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).