4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine

C22H23N5OS — CID 133336739

IUPAC4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
SMILESCOCc1nc(N2CCCC2Cn2ccnc2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C22H23N5OS/c1-28-13-19-24-21(27-10-5-8-17(27)12-26-11-9-23-15-26)20-18(14-29-22(20)25-19)16-6-3-2-4-7-16/h2-4,6-7,9,11,14-15,17H,5,8,10,12-13H2,1H3
InChIKeyZLQOZWVJOLQYTL-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.37
Rot. Bonds6

About 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine

4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 133336739) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
PubChem CID133336739
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine
SMILESCOCc1nc(N2CCCC2Cn2ccnc2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C22H23N5OS/c1-28-13-19-24-21(27-10-5-8-17(27)12-26-11-9-23-15-26)20-18(14-29-22(20)25-19)16-6-3-2-4-7-16/h2-4,6-7,9,11,14-15,17H,5,8,10,12-13H2,1H3
InChIKeyZLQOZWVJOLQYTL-UHFFFAOYSA-N
XLogP4.37
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine (CID 133336739) is 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine is COCc1nc(N2CCCC2Cn2ccnc2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is ZLQOZWVJOLQYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-28-13-19-24-21(27-10-5-8-17(27)12-26-11-9-23-15-26)20-18(14-29-22(20)25-19)16-6-3-2-4-7-16/h2-4,6-7,9,11,14-15,17H,5,8,10,12-13H2,1H3.
What are the key properties of 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine?
4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 405.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methoxymethyl)-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 133336739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).