2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C15H16N6O2S — CID 137049249

IUPAC2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC(CN)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C15H16N6O2S/c1-8-10(14(23)20-6-9(4-16)7-20)5-17-21(8)15-18-11-2-3-24-12(11)13(22)19-15/h2-3,5,9H,4,6-7,16H2,1H3,(H,18,19,22)
InChIKeyNUISGTNBRPADPK-UHFFFAOYSA-N
MW344.40 g/mol
LogP0.51
Rot. Bonds3

About 2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049249) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049249
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CC(CN)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C15H16N6O2S/c1-8-10(14(23)20-6-9(4-16)7-20)5-17-21(8)15-18-11-2-3-24-12(11)13(22)19-15/h2-3,5,9H,4,6-7,16H2,1H3,(H,18,19,22)
InChIKeyNUISGTNBRPADPK-UHFFFAOYSA-N
XLogP0.51
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049249) is 2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1c(C(=O)N2CC(CN)C2)cnn1-c1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NUISGTNBRPADPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-8-10(14(23)20-6-9(4-16)7-20)5-17-21(8)15-18-11-2-3-24-12(11)13(22)19-15/h2-3,5,9H,4,6-7,16H2,1H3,(H,18,19,22).
What are the key properties of 2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 344.40 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(aminomethyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).