2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C16H18N6O2S — CID 137049171

IUPAC2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN[C@@H]1CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2C)C1
InChIInChI=1S/C16H18N6O2S/c1-9-11(15(24)21-5-3-10(8-21)17-2)7-18-22(9)16-19-12-4-6-25-13(12)14(23)20-16/h4,6-7,10,17H,3,5,8H2,1-2H3,(H,19,20,23)/t10-/m1/s1
InChIKeyNPUKLWGZTPOACH-SNVBAGLBSA-N
MW358.43 g/mol
LogP0.91
Rot. Bonds3

About 2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049171) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049171
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN[C@@H]1CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2C)C1
InChIInChI=1S/C16H18N6O2S/c1-9-11(15(24)21-5-3-10(8-21)17-2)7-18-22(9)16-19-12-4-6-25-13(12)14(23)20-16/h4,6-7,10,17H,3,5,8H2,1-2H3,(H,19,20,23)/t10-/m1/s1
InChIKeyNPUKLWGZTPOACH-SNVBAGLBSA-N
XLogP0.91
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049171) is 2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is CN[C@@H]1CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2C)C1.
What is the InChIKey of 2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NPUKLWGZTPOACH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-9-11(15(24)21-5-3-10(8-21)17-2)7-18-22(9)16-19-12-4-6-25-13(12)14(23)20-16/h4,6-7,10,17H,3,5,8H2,1-2H3,(H,19,20,23)/t10-/m1/s1.
What are the key properties of 2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 358.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[(3R)-3-(methylamino)pyrrolidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).