1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone

C23H27N7OS — CID 167990004

IUPAC1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(-c2csc(N3CCN(Cc4c[nH]c5ncncc45)CC3)n2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C23H27N7OS/c1-4-17-20(15(3)31)14(2)27-21(17)19-12-32-23(28-19)30-7-5-29(6-8-30)11-16-9-25-22-18(16)10-24-13-26-22/h9-10,12-13,27H,4-8,11H2,1-3H3,(H,24,25,26)
InChIKeyHDFKAQXFFLXWNI-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.81
Rot. Bonds6

About 1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone

1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 167990004) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID167990004
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Name1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(-c2csc(N3CCN(Cc4c[nH]c5ncncc45)CC3)n2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C23H27N7OS/c1-4-17-20(15(3)31)14(2)27-21(17)19-12-32-23(28-19)30-7-5-29(6-8-30)11-16-9-25-22-18(16)10-24-13-26-22/h9-10,12-13,27H,4-8,11H2,1-3H3,(H,24,25,26)
InChIKeyHDFKAQXFFLXWNI-UHFFFAOYSA-N
XLogP3.81
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone (CID 167990004) is 1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone is CCc1c(-c2csc(N3CCN(Cc4c[nH]c5ncncc45)CC3)n2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is HDFKAQXFFLXWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-4-17-20(15(3)31)14(2)27-21(17)19-12-32-23(28-19)30-7-5-29(6-8-30)11-16-9-25-22-18(16)10-24-13-26-22/h9-10,12-13,27H,4-8,11H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 449.58 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2-methyl-5-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-5-ylmethyl)piperazin-1-yl]-1,3-thiazol-4-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 167990004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).