N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C25H28N4O2S — CID 2125581

IUPACN-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(CNCc2nc(NCc3cccc(OC)c3)c3c(C)c(C)sc3n2)c1
InChIInChI=1S/C25H28N4O2S/c1-16-17(2)32-25-23(16)24(27-14-19-8-6-10-21(12-19)31-4)28-22(29-25)15-26-13-18-7-5-9-20(11-18)30-3/h5-12,26H,13-15H2,1-4H3,(H,27,28,29)
InChIKeyRKTAONCYHHLYMC-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.23
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 2125581) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID2125581
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(CNCc2nc(NCc3cccc(OC)c3)c3c(C)c(C)sc3n2)c1
InChIInChI=1S/C25H28N4O2S/c1-16-17(2)32-25-23(16)24(27-14-19-8-6-10-21(12-19)31-4)28-22(29-25)15-26-13-18-7-5-9-20(11-18)30-3/h5-12,26H,13-15H2,1-4H3,(H,27,28,29)
InChIKeyRKTAONCYHHLYMC-UHFFFAOYSA-N
XLogP5.23
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Thienopyrimidine deriv. 15
CID 6539992
5,6-Dimethyl-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1999904
(2S)-2-[[6-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 78319175
N-[(3,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457290
N-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2457693
7-Ethyl-6-[(3-Methoxyphenyl)sulfanyl]-5-Methyl-7h-Pyrrolo[2,3-D]pyrimidine-2,4-Diamine
CID 124080837
5-[2-(2,5-Dimethoxyphenyl)ethyl]thieno[2,3-D]pyrimidine-2,4-Diamine
CID 457378
2-[[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 1946404
3-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
CID 1948833
N-[(2-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 2443590
1-(3,4-dimethoxyphenyl)-N,N-dimethyl-N'-thieno[2,3-d]pyrimidin-4-ylethane-1,2-diamine
CID 4797534
4-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylthieno[2,3-d]pyrimidine
CID 982736

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 2125581) is N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is COc1cccc(CNCc2nc(NCc3cccc(OC)c3)c3c(C)c(C)sc3n2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RKTAONCYHHLYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16-17(2)32-25-23(16)24(27-14-19-8-6-10-21(12-19)31-4)28-22(29-25)15-26-13-18-7-5-9-20(11-18)30-3/h5-12,26H,13-15H2,1-4H3,(H,27,28,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 448.59 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[[(3-methoxyphenyl)methylamino]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2125581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).