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

C27H27N5S — CID 54586116

IUPAC3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethyl-2-methylpyrrolo[2,3-b]pyridine
SMILESCCn1c(C)c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIInChI=1S/C27H27N5S/c1-3-32-18(2)25(21-10-6-13-28-26(21)32)20-9-7-15-31(17-20)27-29-14-12-22(30-27)24-16-19-8-4-5-11-23(19)33-24/h4-6,8,10-14,16,20H,3,7,9,15,17H2,1-2H3
InChIKeyDPEMSOSNHCCDGQ-UHFFFAOYSA-N
MW453.62 g/mol
LogP6.42
Rot. Bonds4

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

3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethyl-2-methylpyrrolo[2,3-b]pyridine (PubChem CID 54586116) has the molecular formula C27H27N5S and a molecular weight of 453.62 g/mol. Its IUPAC name is 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethyl-2-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethyl-2-methylpyrrolo[2,3-b]pyridine
PubChem CID54586116
Molecular FormulaC27H27N5S
Molecular Weight453.62 g/mol
Exact Mass453.20
IUPAC Name3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethyl-2-methylpyrrolo[2,3-b]pyridine
SMILESCCn1c(C)c(C2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc21
InChIInChI=1S/C27H27N5S/c1-3-32-18(2)25(21-10-6-13-28-26(21)32)20-9-7-15-31(17-20)27-29-14-12-22(30-27)24-16-19-8-4-5-11-23(19)33-24/h4-6,8,10-14,16,20H,3,7,9,15,17H2,1-2H3
InChIKeyDPEMSOSNHCCDGQ-UHFFFAOYSA-N
XLogP6.42
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 56.42
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-ethyl-2-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethyl-2-methylpyrrolo[2,3-b]pyridine (CID 54586116) is 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethyl-2-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-ethyl-2-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethyl-2-methylpyrrolo[2,3-b]pyridine is CCn1c(C)c(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-ethyl-2-methylpyrrolo[2,3-b]pyridine?
The InChIKey is DPEMSOSNHCCDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5S/c1-3-32-18(2)25(21-10-6-13-28-26(21)32)20-9-7-15-31(17-20)27-29-14-12-22(30-27)24-16-19-8-4-5-11-23(19)33-24/h4-6,8,10-14,16,20H,3,7,9,15,17H2,1-2H3.
What are the key properties of 3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethyl-2-methylpyrrolo[2,3-b]pyridine?
3-[1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethyl-2-methylpyrrolo[2,3-b]pyridine has a molecular weight of 453.62 g/mol, XLogP of 6.42, 4 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-ethyl-2-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54586116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).