[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone

C22H27N5O2S — CID 29183416

IUPAC[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(CCNc2ncnc3sc(C(=O)N4CCN(C)CC4)c(C)c23)c1
InChIInChI=1S/C22H27N5O2S/c1-15-18-20(23-8-7-16-5-4-6-17(13-16)29-3)24-14-25-21(18)30-19(15)22(28)27-11-9-26(2)10-12-27/h4-6,13-14H,7-12H2,1-3H3,(H,23,24,25)
InChIKeyHJKODGMLJUTARI-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.05
Rot. Bonds6

About [4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone

[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 29183416) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is [4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID29183416
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cccc(CCNc2ncnc3sc(C(=O)N4CCN(C)CC4)c(C)c23)c1
InChIInChI=1S/C22H27N5O2S/c1-15-18-20(23-8-7-16-5-4-6-17(13-16)29-3)24-14-25-21(18)30-19(15)22(28)27-11-9-26(2)10-12-27/h4-6,13-14H,7-12H2,1-3H3,(H,23,24,25)
InChIKeyHJKODGMLJUTARI-UHFFFAOYSA-N
XLogP3.05
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 29183416) is [4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is COc1cccc(CCNc2ncnc3sc(C(=O)N4CCN(C)CC4)c(C)c23)c1.
What is the InChIKey of [4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HJKODGMLJUTARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-18-20(23-8-7-16-5-4-6-17(13-16)29-3)24-14-25-21(18)30-19(15)22(28)27-11-9-26(2)10-12-27/h4-6,13-14H,7-12H2,1-3H3,(H,23,24,25).
What are the key properties of [4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 425.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 29183416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).