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

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

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Launch Full Analysis

Related Compounds

2-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)-propan-2-ylamino]acetamide
CID 2556904
6-Phenyl-4-(4-phenyl-1-piperazinyl)thieno[2,3-d]pyrimidine
CID 985269
1-(4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-2-phenylethanone
CID 9969173
(4-Benzyl-piperazin-1-yl)-(5-thiophen-2-yl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-methanone
CID 1079610
1-(4-[2-Methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl)ethan-1-one
CID 2084332
1-[4-(6-Phenylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 2105993
1-{4-[2-(Thiophen-2-yl)quinazolin-4-yl]piperazin-1-yl}ethan-1-one
CID 2469159
2-[methyl-(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 2498553
6-(4-Fluorophenyl)-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 16371129
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54582259
(S)-3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54585156
2-(3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
CID 54586115

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).