2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C17H18N6O2S — CID 126750778

IUPAC2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C17H18N6O2S/c24-14-13-3-7-26-15(13)20-17(19-14)23-9-11(8-18-23)16(25)22-6-5-21-4-1-2-12(21)10-22/h3,7-9,12H,1-2,4-6,10H2,(H,19,20,24)/t12-/m1/s1
InChIKeyZYGYLUJKKSYBDA-GFCCVEGCSA-N
MW370.44 g/mol
LogP1.09
Rot. Bonds2

About 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 126750778) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID126750778
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCN2CCC[C@@H]2C1
InChIInChI=1S/C17H18N6O2S/c24-14-13-3-7-26-15(13)20-17(19-14)23-9-11(8-18-23)16(25)22-6-5-21-4-1-2-12(21)10-22/h3,7-9,12H,1-2,4-6,10H2,(H,19,20,24)/t12-/m1/s1
InChIKeyZYGYLUJKKSYBDA-GFCCVEGCSA-N
XLogP1.09
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750491
4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 126750622
2-[4-(1-hydroxy-3-azabicyclo[3.1.0]hexane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750671
2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750754
2-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750813
2-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750815
2-[4-(4-cyclopropylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750846
2-[4-(4-cyclopropylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750867
2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049197
N-(2-cyclopentylpyrazol-3-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 40105193
1-methyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136263621
3-[(1-methylpyrazol-4-yl)methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 164549992

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 126750778) is 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is O=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCN2CCC[C@@H]2C1.
What is the InChIKey of 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZYGYLUJKKSYBDA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N6O2S/c24-14-13-3-7-26-15(13)20-17(19-14)23-9-11(8-18-23)16(25)22-6-5-21-4-1-2-12(21)10-22/h3,7-9,12H,1-2,4-6,10H2,(H,19,20,24)/t12-/m1/s1.
What are the key properties of 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 370.44 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126750778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).