4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine

C20H19N5S — CID 45253118

IUPAC4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine
SMILESc1cc(-c2ccn(CC3CCNC3)n2)cc(-c2ncnc3sccc23)c1
InChIInChI=1S/C20H19N5S/c1-2-15(18-5-8-25(24-18)12-14-4-7-21-11-14)10-16(3-1)19-17-6-9-26-20(17)23-13-22-19/h1-3,5-6,8-10,13-14,21H,4,7,11-12H2
InChIKeyFFOLNULGTIPMSS-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.83
Rot. Bonds4

About 4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine

4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine (PubChem CID 45253118) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine
PubChem CID45253118
Molecular FormulaC20H19N5S
Molecular Weight361.47 g/mol
Exact Mass361.14
IUPAC Name4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine
SMILESc1cc(-c2ccn(CC3CCNC3)n2)cc(-c2ncnc3sccc23)c1
InChIInChI=1S/C20H19N5S/c1-2-15(18-5-8-25(24-18)12-14-4-7-21-11-14)10-16(3-1)19-17-6-9-26-20(17)23-13-22-19/h1-3,5-6,8-10,13-14,21H,4,7,11-12H2
InChIKeyFFOLNULGTIPMSS-UHFFFAOYSA-N
XLogP3.83
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine (CID 45253118) is 4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine is c1cc(-c2ccn(CC3CCNC3)n2)cc(-c2ncnc3sccc23)c1.
What is the InChIKey of 4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine?
The InChIKey is FFOLNULGTIPMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5S/c1-2-15(18-5-8-25(24-18)12-14-4-7-21-11-14)10-16(3-1)19-17-6-9-26-20(17)23-13-22-19/h1-3,5-6,8-10,13-14,21H,4,7,11-12H2.
What are the key properties of 4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine?
4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine has a molecular weight of 361.47 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 45253118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).