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

C30H31N5O3S — CID 89438798

IUPACN-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(COc2cccc(Nc3ncnc4cc(-c5ccc(CN6CCN(C)CC6)o5)sc34)c2)cc1
InChIInChI=1S/C30H31N5O3S/c1-34-12-14-35(15-13-34)18-25-10-11-27(38-25)28-17-26-29(39-28)30(32-20-31-26)33-22-4-3-5-24(16-22)37-19-21-6-8-23(36-2)9-7-21/h3-11,16-17,20H,12-15,18-19H2,1-2H3,(H,31,32,33)
InChIKeySHUIHJNCSPOQSG-UHFFFAOYSA-N
MW541.68 g/mol
LogP6.03
Rot. Bonds9

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

N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 89438798) 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-[5-[(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-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID89438798
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC NameN-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(COc2cccc(Nc3ncnc4cc(-c5ccc(CN6CCN(C)CC6)o5)sc34)c2)cc1
InChIInChI=1S/C30H31N5O3S/c1-34-12-14-35(15-13-34)18-25-10-11-27(38-25)28-17-26-29(39-28)30(32-20-31-26)33-22-4-3-5-24(16-22)37-19-21-6-8-23(36-2)9-7-21/h3-11,16-17,20H,12-15,18-19H2,1-2H3,(H,31,32,33)
InChIKeySHUIHJNCSPOQSG-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

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Related Compounds

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
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
N-(3-ethenylphosphanyloxyphenyl)-6-[5-(piperidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89451865
3-[4-[3-[(4-methoxyphenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
CID 89438870
N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 89449345
3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
CID 89438660
N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89451926
N-(3-ethynylphenyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 18383036
3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
CID 54675741
3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
CID 54675436
N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983252
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127034784

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine (CID 89438798) is N-[3-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine is COc1ccc(COc2cccc(Nc3ncnc4cc(-c5ccc(CN6CCN(C)CC6)o5)sc34)c2)cc1.
What is the InChIKey of N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is SHUIHJNCSPOQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-34-12-14-35(15-13-34)18-25-10-11-27(38-25)28-17-26-29(39-28)30(32-20-31-26)33-22-4-3-5-24(16-22)37-19-21-6-8-23(36-2)9-7-21/h3-11,16-17,20H,12-15,18-19H2,1-2H3,(H,31,32,33).
What are the key properties of N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine?
N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[5-[(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-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 89438798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).