3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine

C25H23N5S — CID 54582259

IUPAC3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIInChI=1S/C25H23N5S/c1-29-16-20(19-8-4-11-26-24(19)29)18-7-5-13-30(15-18)25-27-12-10-21(28-25)23-14-17-6-2-3-9-22(17)31-23/h2-4,6,8-12,14,16,18H,5,7,13,15H2,1H3
InChIKeyDAMCTIRKMGYTMY-UHFFFAOYSA-N
MW425.56 g/mol
LogP5.63
Rot. Bonds3

About 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine

3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 54582259) has the molecular formula C25H23N5S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine
PubChem CID54582259
Molecular FormulaC25H23N5S
Molecular Weight425.56 g/mol
Exact Mass425.17
IUPAC Name3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIInChI=1S/C25H23N5S/c1-29-16-20(19-8-4-11-26-24(19)29)18-7-5-13-30(15-18)25-27-12-10-21(28-25)23-14-17-6-2-3-9-22(17)31-23/h2-4,6,8-12,14,16,18H,5,7,13,15H2,1H3
InChIKeyDAMCTIRKMGYTMY-UHFFFAOYSA-N
XLogP5.63
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine (CID 54582259) is 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine is Cn1cc(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21.
What is the InChIKey of 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine?
The InChIKey is DAMCTIRKMGYTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5S/c1-29-16-20(19-8-4-11-26-24(19)29)18-7-5-13-30(15-18)25-27-12-10-21(28-25)23-14-17-6-2-3-9-22(17)31-23/h2-4,6,8-12,14,16,18H,5,7,13,15H2,1H3.
What are the key properties of 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine?
3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine has a molecular weight of 425.56 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54582259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).