ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate

C24H24N4O2S — CID 146249670

IUPACethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NCc1nc(-c2cccc(CN)c2)c2sccc2n1
InChIInChI=1S/C24H24N4O2S/c1-2-30-22(29)13-17-7-3-4-9-19(17)26-15-21-27-20-10-11-31-24(20)23(28-21)18-8-5-6-16(12-18)14-25/h3-12,26H,2,13-15,25H2,1H3
InChIKeyQKOAMFORTUDOOY-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.53
Rot. Bonds8

About ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate

ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate (PubChem CID 146249670) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate
PubChem CID146249670
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Nameethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NCc1nc(-c2cccc(CN)c2)c2sccc2n1
InChIInChI=1S/C24H24N4O2S/c1-2-30-22(29)13-17-7-3-4-9-19(17)26-15-21-27-20-10-11-31-24(20)23(28-21)18-8-5-6-16(12-18)14-25/h3-12,26H,2,13-15,25H2,1H3
InChIKeyQKOAMFORTUDOOY-UHFFFAOYSA-N
XLogP4.53
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate (CID 146249670) is ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate is CCOC(=O)Cc1ccccc1NCc1nc(-c2cccc(CN)c2)c2sccc2n1.
What is the InChIKey of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate?
The InChIKey is QKOAMFORTUDOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-2-30-22(29)13-17-7-3-4-9-19(17)26-15-21-27-20-10-11-31-24(20)23(28-21)18-8-5-6-16(12-18)14-25/h3-12,26H,2,13-15,25H2,1H3.
What are the key properties of ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate?
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate has a molecular weight of 432.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate is sourced from PubChem (CID 146249670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).