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

C29H28ClFN6OS — CID 44528859

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 44528859) has the molecular formula C29H28ClFN6OS and a molecular weight of 563.10 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 44528859
• Molecular Formula: C29H28ClFN6OS
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.17
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: CN1CCN(Cc2ccc(-c3cc4c(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)ncnc4s3)[nH]2)CC1
• InChI: InChI=1S/C29H28ClFN6OS/c1-36-9-11-37(12-10-36)16-22-5-7-25(34-22)27-15-23-28(32-18-33-29(23)39-27)35-21-6-8-26(24(30)14-21)38-17-19-3-2-4-20(31)13-19/h2-8,13-15,18,34H,9-12,16-17H2,1H3,(H,32,33,35)
• InChIKey: JQIJYYCWQQTDIU-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine (CID 44528859) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine is CN1CCN(Cc2ccc(-c3cc4c(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)ncnc4s3)[nH]2)CC1.

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

The InChIKey is JQIJYYCWQQTDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6OS/c1-36-9-11-37(12-10-36)16-22-5-7-25(34-22)27-15-23-28(32-18-33-29(23)39-27)35-21-6-8-26(24(30)14-21)38-17-19-3-2-4-20(31)13-19/h2-8,13-15,18,34H,9-12,16-17H2,1H3,(H,32,33,35).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 563.10 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1H-pyrrol-2-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44528859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).