[(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate

C27H30N6O2S — CID 118970049

IUPAC[(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate
SMILESCCN1CCN(c2ccc(-c3cc4ncnc(N[C@H](COC(C)=O)c5ccccc5)c4s3)cn2)CC1
InChIInChI=1S/C27H30N6O2S/c1-3-32-11-13-33(14-12-32)25-10-9-21(16-28-25)24-15-22-26(36-24)27(30-18-29-22)31-23(17-35-19(2)34)20-7-5-4-6-8-20/h4-10,15-16,18,23H,3,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m1/s1
InChIKeyQLFOKTNEWRIVME-HSZRJFAPSA-N
MW502.64 g/mol
LogP4.61
Rot. Bonds8

About [(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate

[(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate (PubChem CID 118970049) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is [(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate
PubChem CID118970049
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name[(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate
SMILESCCN1CCN(c2ccc(-c3cc4ncnc(N[C@H](COC(C)=O)c5ccccc5)c4s3)cn2)CC1
InChIInChI=1S/C27H30N6O2S/c1-3-32-11-13-33(14-12-32)25-10-9-21(16-28-25)24-15-22-26(36-24)27(30-18-29-22)31-23(17-35-19(2)34)20-7-5-4-6-8-20/h4-10,15-16,18,23H,3,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m1/s1
InChIKeyQLFOKTNEWRIVME-HSZRJFAPSA-N
XLogP4.61
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate?
The IUPAC name of [(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate (CID 118970049) is [(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate.
What is the SMILES notation for [(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate?
The canonical SMILES for [(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate is CCN1CCN(c2ccc(-c3cc4ncnc(N[C@H](COC(C)=O)c5ccccc5)c4s3)cn2)CC1.
What is the InChIKey of [(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate?
The InChIKey is QLFOKTNEWRIVME-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-3-32-11-13-33(14-12-32)25-10-9-21(16-28-25)24-15-22-26(36-24)27(30-18-29-22)31-23(17-35-19(2)34)20-7-5-4-6-8-20/h4-10,15-16,18,23H,3,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m1/s1.
What are the key properties of [(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate?
[(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate has a molecular weight of 502.64 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate is sourced from PubChem (CID 118970049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).