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

C21H21N5OS — CID 136603324

IUPAC6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc(C(c3ccccc3)N3CCCC3)[nH]c(=O)c2s1
InChIInChI=1S/C21H21N5OS/c1-13-15(12-22-25-13)17-11-16-19(28-17)21(27)24-20(23-16)18(26-9-5-6-10-26)14-7-3-2-4-8-14/h2-4,7-8,11-12,18H,5-6,9-10H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyJHSCGTOSSCUERL-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.87
Rot. Bonds4

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

6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136603324) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136603324
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1[nH]ncc1-c1cc2nc(C(c3ccccc3)N3CCCC3)[nH]c(=O)c2s1
InChIInChI=1S/C21H21N5OS/c1-13-15(12-22-25-13)17-11-16-19(28-17)21(27)24-20(23-16)18(26-9-5-6-10-26)14-7-3-2-4-8-14/h2-4,7-8,11-12,18H,5-6,9-10H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyJHSCGTOSSCUERL-UHFFFAOYSA-N
XLogP3.87
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136603324) is 6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1[nH]ncc1-c1cc2nc(C(c3ccccc3)N3CCCC3)[nH]c(=O)c2s1.
What is the InChIKey of 6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JHSCGTOSSCUERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-13-15(12-22-25-13)17-11-16-19(28-17)21(27)24-20(23-16)18(26-9-5-6-10-26)14-7-3-2-4-8-14/h2-4,7-8,11-12,18H,5-6,9-10H2,1H3,(H,22,25)(H,23,24,27).
What are the key properties of 6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 391.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-pyrazol-4-yl)-2-[phenyl(pyrrolidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136603324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).