N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine

C27H24ClFN4O3S3 — CID 44571414

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 44571414) has the molecular formula C27H24ClFN4O3S3 and a molecular weight of 603.17 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 44571414
• Molecular Formula: C27H24ClFN4O3S3
• Molecular Weight: 603.17 g/mol
• Exact Mass: 602.07
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: CS(=O)(=O)CCNCc1cc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cs1
• InChI: InChI=1S/C27H24ClFN4O3S3/c1-39(34,35)8-7-30-13-21-10-18(15-37-21)25-12-22-26(31-16-32-27(22)38-25)33-20-5-6-24(23(28)11-20)36-14-17-3-2-4-19(29)9-17/h2-6,9-12,15-16,30H,7-8,13-14H2,1H3,(H,31,32,33)
• InChIKey: NXPQOKLTKBGJEH-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.17
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine (CID 44571414) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine is CS(=O)(=O)CCNCc1cc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cs1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is NXPQOKLTKBGJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3S3/c1-39(34,35)8-7-30-13-21-10-18(15-37-21)25-12-22-26(31-16-32-27(22)38-25)33-20-5-6-24(23(28)11-20)36-14-17-3-2-4-19(29)9-17/h2-6,9-12,15-16,30H,7-8,13-14H2,1H3,(H,31,32,33).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 603.17 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]thiophen-3-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44571414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).