2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H23N7O2S — CID 45355174

IUPAC2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNc1nccnc1C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C20H23N7O2S/c21-17-16(22-5-6-23-17)20(29)27-9-7-26(8-10-27)11-14-24-18(28)15-12-3-1-2-4-13(12)30-19(15)25-14/h5-6H,1-4,7-11H2,(H2,21,23)(H,24,25,28)
InChIKeyDVJVQPZTUJMEJE-UHFFFAOYSA-N
MW425.52 g/mol
LogP1.19
Rot. Bonds3

About 2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45355174) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45355174
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESNc1nccnc1C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C20H23N7O2S/c21-17-16(22-5-6-23-17)20(29)27-9-7-26(8-10-27)11-14-24-18(28)15-12-3-1-2-4-13(12)30-19(15)25-14/h5-6H,1-4,7-11H2,(H2,21,23)(H,24,25,28)
InChIKeyDVJVQPZTUJMEJE-UHFFFAOYSA-N
XLogP1.19
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45355174) is 2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Nc1nccnc1C(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of 2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DVJVQPZTUJMEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c21-17-16(22-5-6-23-17)20(29)27-9-7-26(8-10-27)11-14-24-18(28)15-12-3-1-2-4-13(12)30-19(15)25-14/h5-6H,1-4,7-11H2,(H2,21,23)(H,24,25,28).
What are the key properties of 2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 425.52 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45355174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).