2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C22H25N5OS — CID 46846243

IUPAC2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)N1CCCC1
InChIInChI=1S/C22H25N5OS/c28-22(27-7-3-4-8-27)15-25-9-11-26(12-10-25)21-14-18(23-16-24-21)20-13-17-5-1-2-6-19(17)29-20/h1-2,5-6,13-14,16H,3-4,7-12,15H2
InChIKeyNDLZMZLRTHDNSQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.10
Rot. Bonds4

About 2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 46846243) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID46846243
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)N1CCCC1
InChIInChI=1S/C22H25N5OS/c28-22(27-7-3-4-8-27)15-25-9-11-26(12-10-25)21-14-18(23-16-24-21)20-13-17-5-1-2-6-19(17)29-20/h1-2,5-6,13-14,16H,3-4,7-12,15H2
InChIKeyNDLZMZLRTHDNSQ-UHFFFAOYSA-N
XLogP3.10
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 46846243) is 2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)N1CCCC1.
What is the InChIKey of 2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is NDLZMZLRTHDNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c28-22(27-7-3-4-8-27)15-25-9-11-26(12-10-25)21-14-18(23-16-24-21)20-13-17-5-1-2-6-19(17)29-20/h1-2,5-6,13-14,16H,3-4,7-12,15H2.
What are the key properties of 2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 407.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46846243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).