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

C29H27ClFN5O2S — CID 44571449

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 44571449) 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]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 44571449
• Molecular Formula: C29H27ClFN5O2S
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.16
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: CN1CCN(Cc2ccc(-c3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)o2)CC1
• InChI: InChI=1S/C29H27ClFN5O2S/c1-35-9-11-36(12-10-35)16-22-6-8-26(38-22)27-15-24-28(39-27)29(33-18-32-24)34-21-5-7-25(23(30)14-21)37-17-19-3-2-4-20(31)13-19/h2-8,13-15,18H,9-12,16-17H2,1H3,(H,32,33,34)
• InChIKey: MFBTVPWNHQVGPL-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 66.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine (CID 44571449) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine is CN1CCN(Cc2ccc(-c3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)o2)CC1.

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

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

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 564.09 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 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]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 44571449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).