2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

C21H20FN5OS — CID 136603176

IUPAC2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc(C3(Cc4ccc(F)cc4)CCCN3)[nH]c(=O)c2s1
InChIInChI=1S/C21H20FN5OS/c1-12-15(11-24-27-12)17-9-16-18(29-17)19(28)26-20(25-16)21(7-2-8-23-21)10-13-3-5-14(22)6-4-13/h3-6,9,11,23H,2,7-8,10H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyPARYHWHBFPHECU-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.64
Rot. Bonds4

About 2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one

2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136603176) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136603176
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc(C3(Cc4ccc(F)cc4)CCCN3)[nH]c(=O)c2s1
InChIInChI=1S/C21H20FN5OS/c1-12-15(11-24-27-12)17-9-16-18(29-17)19(28)26-20(25-16)21(7-2-8-23-21)10-13-3-5-14(22)6-4-13/h3-6,9,11,23H,2,7-8,10H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyPARYHWHBFPHECU-UHFFFAOYSA-N
XLogP3.64
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136603176) is 2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is Cc1[nH]ncc1-c1cc2nc(C3(Cc4ccc(F)cc4)CCCN3)[nH]c(=O)c2s1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PARYHWHBFPHECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-12-15(11-24-27-12)17-9-16-18(29-17)19(28)26-20(25-16)21(7-2-8-23-21)10-13-3-5-14(22)6-4-13/h3-6,9,11,23H,2,7-8,10H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one?
2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136603176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).