2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

C24H27ClN6O6 — CID 138695980

About 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 138695980) has the molecular formula C24H27ClN6O6 and a molecular weight of 530.97 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
• PubChem CID: 138695980
• Molecular Formula: C24H27ClN6O6
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
• SMILES: O=C(O)NCCOCCOCCOCCn1ccc2c(Nc3nc(Cl)cc4nc[nH]c(=O)c34)cccc21
• InChI: InChI=1S/C24H27ClN6O6/c25-20-14-18-21(23(32)28-15-27-18)22(30-20)29-17-2-1-3-19-16(17)4-6-31(19)7-9-36-11-13-37-12-10-35-8-5-26-24(33)34/h1-4,6,14-15,26H,5,7-13H2,(H,29,30)(H,33,34)(H,27,28,32)
• InChIKey: GMQCVKYKTKPALU-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 152.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

The IUPAC name of 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (CID 138695980) is 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

The canonical SMILES for 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is O=C(O)NCCOCCOCCOCCn1ccc2c(Nc3nc(Cl)cc4nc[nH]c(=O)c34)cccc21.

What is the InChIKey of 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

The InChIKey is GMQCVKYKTKPALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O6/c25-20-14-18-21(23(32)28-15-27-18)22(30-20)29-17-2-1-3-19-16(17)4-6-31(19)7-9-36-11-13-37-12-10-35-8-5-26-24(33)34/h1-4,6,14-15,26H,5,7-13H2,(H,29,30)(H,33,34)(H,27,28,32).

What are the key properties of 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?

2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 530.97 g/mol, XLogP of 2.99, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[(7-chloro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)amino]indol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 138695980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).