N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C29H27ClFN5O2S — CID 23159058

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 23159058) has the molecular formula C29H27ClFN5O2S and a molecular weight of 564.09 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• PubChem CID: 23159058
• Molecular Formula: C29H27ClFN5O2S
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.16
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• SMILES: COCCNCCc1ccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cc1
• InChI: InChI=1S/C29H27ClFN5O2S/c1-37-14-13-32-12-11-19-5-7-21(8-6-19)28-36-26-27(33-18-34-29(26)39-28)35-23-9-10-25(24(30)16-23)38-17-20-3-2-4-22(31)15-20/h2-10,15-16,18,32H,11-14,17H2,1H3,(H,33,34,35)
• InChIKey: SCYVGYMHYWEAQM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 81.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	6.65
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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 23159058) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is COCCNCCc1ccc(-c2nc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cc1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The InChIKey is SCYVGYMHYWEAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O2S/c1-37-14-13-32-12-11-19-5-7-21(8-6-19)28-36-26-27(33-18-34-29(26)39-28)35-23-9-10-25(24(30)16-23)38-17-20-3-2-4-22(31)15-20/h2-10,15-16,18,32H,11-14,17H2,1H3,(H,33,34,35).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 564.09 g/mol, XLogP of 6.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[4-[2-(2-methoxyethylamino)ethyl]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 23159058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).