N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine

C32H32ClN5O3 — CID 164625397

About N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine

N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine (PubChem CID 164625397) has the molecular formula C32H32ClN5O3 and a molecular weight of 570.09 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine
• PubChem CID: 164625397
• Molecular Formula: C32H32ClN5O3
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.22
• IUPAC Name: N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine
• SMILES: COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)nc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1
• InChI: InChI=1S/C32H32ClN5O3/c1-39-24-10-6-21(7-11-24)27-20-28(22-8-13-30(40-2)31(18-22)41-3)38-32(37-27)36-16-5-4-15-34-26-14-17-35-29-19-23(33)9-12-25(26)29/h6-14,17-20H,4-5,15-16H2,1-3H3,(H,34,35)(H,36,37,38)
• InChIKey: UIZHLMQWFIBPCH-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 90.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine?

The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine (CID 164625397) is N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine.

What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine?

The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine is COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)nc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1.

What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine?

The InChIKey is UIZHLMQWFIBPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O3/c1-39-24-10-6-21(7-11-24)27-20-28(22-8-13-30(40-2)31(18-22)41-3)38-32(37-27)36-16-5-4-15-34-26-14-17-35-29-19-23(33)9-12-25(26)29/h6-14,17-20H,4-5,15-16H2,1-3H3,(H,34,35)(H,36,37,38).

What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine?

N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine has a molecular weight of 570.09 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloroquinolin-4-yl)-N'-[4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)pyrimidin-2-yl]butane-1,4-diamine is sourced from PubChem (CID 164625397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).