2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine

C31H41N7O2S2 — CID 142284864

IUPAC2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine
SMILESCN1CCC(N2CCN(C)CC2)CC1.COc1ccccc1Nc1nc(Nc2ccccc2S(C)=O)c2sccc2n1
InChIInChI=1S/C20H18N4O2S2.C11H23N3/c1-26-16-9-5-3-7-13(16)22-20-23-15-11-12-27-18(15)19(24-20)21-14-8-4-6-10-17(14)28(2)25;1-12-5-3-11(4-6-12)14-9-7-13(2)8-10-14/h3-12H,1-2H3,(H2,21,22,23,24);11H,3-10H2,1-2H3
InChIKeyZLXYAGOPMHPCTL-UHFFFAOYSA-N
MW607.85 g/mol
LogP5.25
Rot. Bonds7

About 2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine

2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine (PubChem CID 142284864) has the molecular formula C31H41N7O2S2 and a molecular weight of 607.85 g/mol. Its IUPAC name is 2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine.

Molecular Properties

Compound Name2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine
PubChem CID142284864
Molecular FormulaC31H41N7O2S2
Molecular Weight607.85 g/mol
Exact Mass607.28
IUPAC Name2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine
SMILESCN1CCC(N2CCN(C)CC2)CC1.COc1ccccc1Nc1nc(Nc2ccccc2S(C)=O)c2sccc2n1
InChIInChI=1S/C20H18N4O2S2.C11H23N3/c1-26-16-9-5-3-7-13(16)22-20-23-15-11-12-27-18(15)19(24-20)21-14-8-4-6-10-17(14)28(2)25;1-12-5-3-11(4-6-12)14-9-7-13(2)8-10-14/h3-12H,1-2H3,(H2,21,22,23,24);11H,3-10H2,1-2H3
InChIKeyZLXYAGOPMHPCTL-UHFFFAOYSA-N
XLogP5.25
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.85
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721264
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721124
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721309
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306238
N-[2-[[2-[2-methoxy-5-methyl-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306022
2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721536
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
CID 163204439
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
CID 59284628
N-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 769569
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303331
N-[2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(propan-2-ylamino)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155424753

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine?
The IUPAC name of 2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine (CID 142284864) is 2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine.
What is the SMILES notation for 2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine?
The canonical SMILES for 2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine is CN1CCC(N2CCN(C)CC2)CC1.COc1ccccc1Nc1nc(Nc2ccccc2S(C)=O)c2sccc2n1.
What is the InChIKey of 2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine?
The InChIKey is ZLXYAGOPMHPCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2.C11H23N3/c1-26-16-9-5-3-7-13(16)22-20-23-15-11-12-27-18(15)19(24-20)21-14-8-4-6-10-17(14)28(2)25;1-12-5-3-11(4-6-12)14-9-7-13(2)8-10-14/h3-12H,1-2H3,(H2,21,22,23,24);11H,3-10H2,1-2H3.
What are the key properties of 2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine?
2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine has a molecular weight of 607.85 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine is sourced from PubChem (CID 142284864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).