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

C25H23N5S — CID 54582260

IUPAC3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1[nH]c2ncccc2c1C1CCCN(c2nccc(-c3cc4ccccc4s3)n2)C1
InChIInChI=1S/C25H23N5S/c1-16-23(19-8-4-11-26-24(19)28-16)18-7-5-13-30(15-18)25-27-12-10-20(29-25)22-14-17-6-2-3-9-21(17)31-22/h2-4,6,8-12,14,18H,5,7,13,15H2,1H3,(H,26,28)
InChIKeyNJIDNYJBNGUBJU-UHFFFAOYSA-N
MW425.56 g/mol
LogP5.93
Rot. Bonds3

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

3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54582260) 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]-2-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID54582260
Molecular FormulaC25H23N5S
Molecular Weight425.56 g/mol
Exact Mass425.17
IUPAC Name3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1[nH]c2ncccc2c1C1CCCN(c2nccc(-c3cc4ccccc4s3)n2)C1
InChIInChI=1S/C25H23N5S/c1-16-23(19-8-4-11-26-24(19)28-16)18-7-5-13-30(15-18)25-27-12-10-20(29-25)22-14-17-6-2-3-9-21(17)31-22/h2-4,6,8-12,14,18H,5,7,13,15H2,1H3,(H,26,28)
InChIKeyNJIDNYJBNGUBJU-UHFFFAOYSA-N
XLogP5.93
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2-methyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine (CID 54582260) is 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine is Cc1[nH]c2ncccc2c1C1CCCN(c2nccc(-c3cc4ccccc4s3)n2)C1.
What is the InChIKey of 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is NJIDNYJBNGUBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5S/c1-16-23(19-8-4-11-26-24(19)28-16)18-7-5-13-30(15-18)25-27-12-10-20(29-25)22-14-17-6-2-3-9-21(17)31-22/h2-4,6,8-12,14,18H,5,7,13,15H2,1H3,(H,26,28).
What are the key properties of 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine?
3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 425.56 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54582260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).