2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile

C26H22N6S — CID 54586115

IUPAC2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile
SMILESN#CCn1cc(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIInChI=1S/C26H22N6S/c27-10-14-31-17-21(20-7-3-11-28-25(20)31)19-6-4-13-32(16-19)26-29-12-9-22(30-26)24-15-18-5-1-2-8-23(18)33-24/h1-3,5,7-9,11-12,15,17,19H,4,6,13-14,16H2
InChIKeyUGDFHKDERAZDTE-UHFFFAOYSA-N
MW450.57 g/mol
LogP5.62
Rot. Bonds4

About 2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile

2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile (PubChem CID 54586115) has the molecular formula C26H22N6S and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile
PubChem CID54586115
Molecular FormulaC26H22N6S
Molecular Weight450.57 g/mol
Exact Mass450.16
IUPAC Name2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile
SMILESN#CCn1cc(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIInChI=1S/C26H22N6S/c27-10-14-31-17-21(20-7-3-11-28-25(20)31)19-6-4-13-32(16-19)26-29-12-9-22(30-26)24-15-18-5-1-2-8-23(18)33-24/h1-3,5,7-9,11-12,15,17,19H,4,6,13-14,16H2
InChIKeyUGDFHKDERAZDTE-UHFFFAOYSA-N
XLogP5.62
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile (CID 54586115) is 2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile is N#CCn1cc(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21.
What is the InChIKey of 2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
The InChIKey is UGDFHKDERAZDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6S/c27-10-14-31-17-21(20-7-3-11-28-25(20)31)19-6-4-13-32(16-19)26-29-12-9-22(30-26)24-15-18-5-1-2-8-23(18)33-24/h1-3,5,7-9,11-12,15,17,19H,4,6,13-14,16H2.
What are the key properties of 2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile has a molecular weight of 450.57 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]acetonitrile is sourced from PubChem (CID 54586115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).