1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone

C23H23N5OS — CID 57477300

IUPAC1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(c2ncnc3[nH]ccc23)CC12CCCC2
InChIInChI=1S/C23H23N5OS/c29-22(19-13-16-5-1-2-6-18(16)30-19)28-12-11-27(14-23(28)8-3-4-9-23)21-17-7-10-24-20(17)25-15-26-21/h1-2,5-7,10,13,15H,3-4,8-9,11-12,14H2,(H,24,25,26)
InChIKeyCSNBICGYMVCPKW-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.45
Rot. Bonds2

About 1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone

1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone (PubChem CID 57477300) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone
PubChem CID57477300
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(c2ncnc3[nH]ccc23)CC12CCCC2
InChIInChI=1S/C23H23N5OS/c29-22(19-13-16-5-1-2-6-18(16)30-19)28-12-11-27(14-23(28)8-3-4-9-23)21-17-7-10-24-20(17)25-15-26-21/h1-2,5-7,10,13,15H,3-4,8-9,11-12,14H2,(H,24,25,26)
InChIKeyCSNBICGYMVCPKW-UHFFFAOYSA-N
XLogP4.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone (CID 57477300) is 1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone is O=C(c1cc2ccccc2s1)N1CCN(c2ncnc3[nH]ccc23)CC12CCCC2.
What is the InChIKey of 1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone?
The InChIKey is CSNBICGYMVCPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c29-22(19-13-16-5-1-2-6-18(16)30-19)28-12-11-27(14-23(28)8-3-4-9-23)21-17-7-10-24-20(17)25-15-26-21/h1-2,5-7,10,13,15H,3-4,8-9,11-12,14H2,(H,24,25,26).
What are the key properties of 1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone?
1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone has a molecular weight of 417.54 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,9-diazaspiro[4.5]decan-6-yl]methanone is sourced from PubChem (CID 57477300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).