1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone

C22H27N5O2S — CID 11950154

IUPAC1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NCCO)nc2s1
InChIInChI=1S/C22H27N5O2S/c1-2-17-15-18-20(24-22(23-8-13-28)25-21(18)30-17)27-11-9-26(10-12-27)19(29)14-16-6-4-3-5-7-16/h3-7,15,28H,2,8-14H2,1H3,(H,23,24,25)
InChIKeyAMICMYKCSWKVTC-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.55
Rot. Bonds7

About 1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone

1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 11950154) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID11950154
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NCCO)nc2s1
InChIInChI=1S/C22H27N5O2S/c1-2-17-15-18-20(24-22(23-8-13-28)25-21(18)30-17)27-11-9-26(10-12-27)19(29)14-16-6-4-3-5-7-16/h3-7,15,28H,2,8-14H2,1H3,(H,23,24,25)
InChIKeyAMICMYKCSWKVTC-UHFFFAOYSA-N
XLogP2.55
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone (CID 11950154) is 1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone is CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NCCO)nc2s1.
What is the InChIKey of 1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is AMICMYKCSWKVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-2-17-15-18-20(24-22(23-8-13-28)25-21(18)30-17)27-11-9-26(10-12-27)19(29)14-16-6-4-3-5-7-16/h3-7,15,28H,2,8-14H2,1H3,(H,23,24,25).
What are the key properties of 1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 425.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 11950154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).