N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine

C26H23ClFN5OS — CID 44528870

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 44528870) has the molecular formula C26H23ClFN5OS and a molecular weight of 508.02 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 44528870
• Molecular Formula: C26H23ClFN5OS
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.13
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: CN(C)Cc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)[nH]1
• InChI: InChI=1S/C26H23ClFN5OS/c1-33(2)13-19-6-8-22(31-19)24-12-20-25(29-15-30-26(20)35-24)32-18-7-9-23(21(27)11-18)34-14-16-4-3-5-17(28)10-16/h3-12,15,31H,13-14H2,1-2H3,(H,29,30,32)
• InChIKey: ZUDQNEUWKCAHQC-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine (CID 44528870) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine is CN(C)Cc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)[nH]1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is ZUDQNEUWKCAHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5OS/c1-33(2)13-19-6-8-22(31-19)24-12-20-25(29-15-30-26(20)35-24)32-18-7-9-23(21(27)11-18)34-14-16-4-3-5-17(28)10-16/h3-12,15,31H,13-14H2,1-2H3,(H,29,30,32).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 508.02 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(dimethylamino)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44528870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).