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

C30H31N5O3S — CID 89438578

IUPACN-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(COc2cccc(Nc3ncnc4cc(-c5cc(CN6CCN(C)CC6)co5)sc34)c2)cc1
InChIInChI=1S/C30H31N5O3S/c1-34-10-12-35(13-11-34)17-22-14-27(38-19-22)28-16-26-29(39-28)30(32-20-31-26)33-23-4-3-5-25(15-23)37-18-21-6-8-24(36-2)9-7-21/h3-9,14-16,19-20H,10-13,17-18H2,1-2H3,(H,31,32,33)
InChIKeyVXRDOVFOKKWZOD-UHFFFAOYSA-N
MW541.68 g/mol
LogP6.03
Rot. Bonds9

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

N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 89438578) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID89438578
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC NameN-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(COc2cccc(Nc3ncnc4cc(-c5cc(CN6CCN(C)CC6)co5)sc34)c2)cc1
InChIInChI=1S/C30H31N5O3S/c1-34-10-12-35(13-11-34)17-22-14-27(38-19-22)28-16-26-29(39-28)30(32-20-31-26)33-23-4-3-5-25(15-23)37-18-21-6-8-24(36-2)9-7-21/h3-9,14-16,19-20H,10-13,17-18H2,1-2H3,(H,31,32,33)
InChIKeyVXRDOVFOKKWZOD-UHFFFAOYSA-N
XLogP6.03
TPSA75.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine (CID 89438578) is N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine is COc1ccc(COc2cccc(Nc3ncnc4cc(-c5cc(CN6CCN(C)CC6)co5)sc34)c2)cc1.
What is the InChIKey of N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is VXRDOVFOKKWZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-34-10-12-35(13-11-34)17-22-14-27(38-19-22)28-16-26-29(39-28)30(32-20-31-26)33-23-4-3-5-25(15-23)37-18-21-6-8-24(36-2)9-7-21/h3-9,14-16,19-20H,10-13,17-18H2,1-2H3,(H,31,32,33).
What are the key properties of N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 541.68 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 89438578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).