2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H21N5O2S — CID 137049071

IUPAC2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1nn(-c2nc3ccsc3c(=O)[nH]2)c(C)c1C(=O)N1CCC(C)(C)C1
InChIInChI=1S/C18H21N5O2S/c1-10-13(16(25)22-7-6-18(3,4)9-22)11(2)23(21-10)17-19-12-5-8-26-14(12)15(24)20-17/h5,8H,6-7,9H2,1-4H3,(H,19,20,24)
InChIKeyOGTNTZUSWPALHX-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.66
Rot. Bonds2

About 2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049071) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049071
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1nn(-c2nc3ccsc3c(=O)[nH]2)c(C)c1C(=O)N1CCC(C)(C)C1
InChIInChI=1S/C18H21N5O2S/c1-10-13(16(25)22-7-6-18(3,4)9-22)11(2)23(21-10)17-19-12-5-8-26-14(12)15(24)20-17/h5,8H,6-7,9H2,1-4H3,(H,19,20,24)
InChIKeyOGTNTZUSWPALHX-UHFFFAOYSA-N
XLogP2.66
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049071) is 2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1nn(-c2nc3ccsc3c(=O)[nH]2)c(C)c1C(=O)N1CCC(C)(C)C1.
What is the InChIKey of 2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is OGTNTZUSWPALHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-10-13(16(25)22-7-6-18(3,4)9-22)11(2)23(21-10)17-19-12-5-8-26-14(12)15(24)20-17/h5,8H,6-7,9H2,1-4H3,(H,19,20,24).
What are the key properties of 2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 371.47 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylpyrrolidine-1-carbonyl)-3,5-dimethylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).