5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine

C22H20N4S — CID 95148833

IUPAC5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
SMILESc1ccc2c(-c3cc([C@H]4CCN(Cc5cncnc5)C4)ccn3)csc2c1
InChIInChI=1S/C22H20N4S/c1-2-4-22-19(3-1)20(14-27-22)21-9-17(5-7-25-21)18-6-8-26(13-18)12-16-10-23-15-24-11-16/h1-5,7,9-11,14-15,18H,6,8,12-13H2/t18-/m0/s1
InChIKeyWEYJNLLIISASLB-SFHVURJKSA-N
MW372.50 g/mol
LogP4.74
Rot. Bonds4

About 5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine

5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine (PubChem CID 95148833) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
PubChem CID95148833
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
SMILESc1ccc2c(-c3cc([C@H]4CCN(Cc5cncnc5)C4)ccn3)csc2c1
InChIInChI=1S/C22H20N4S/c1-2-4-22-19(3-1)20(14-27-22)21-9-17(5-7-25-21)18-6-8-26(13-18)12-16-10-23-15-24-11-16/h1-5,7,9-11,14-15,18H,6,8,12-13H2/t18-/m0/s1
InChIKeyWEYJNLLIISASLB-SFHVURJKSA-N
XLogP4.74
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine?
The IUPAC name of 5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine (CID 95148833) is 5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine is c1ccc2c(-c3cc([C@H]4CCN(Cc5cncnc5)C4)ccn3)csc2c1.
What is the InChIKey of 5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine?
The InChIKey is WEYJNLLIISASLB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N4S/c1-2-4-22-19(3-1)20(14-27-22)21-9-17(5-7-25-21)18-6-8-26(13-18)12-16-10-23-15-24-11-16/h1-5,7,9-11,14-15,18H,6,8,12-13H2/t18-/m0/s1.
What are the key properties of 5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine?
5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine has a molecular weight of 372.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 95148833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).