(4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C16H23N5O2S — CID 133135375

IUPAC(4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(c1ncccn1)CCN2CC1[C@H]2CNC[C@@H]12
InChIInChI=1S/C16H23N5O2S/c22-24(23)9-14-15(10-24)21(16-18-2-1-3-19-16)5-4-20(14)8-13-11-6-17-7-12(11)13/h1-3,11-15,17H,4-10H2/t11-,12+,13?,14-,15+/m1/s1
InChIKeyYXJGHMITPKEHAL-WQGXVZNYSA-N
MW349.46 g/mol
LogP-0.77
Rot. Bonds3

About (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133135375) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133135375
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name(4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)N(c1ncccn1)CCN2CC1[C@H]2CNC[C@@H]12
InChIInChI=1S/C16H23N5O2S/c22-24(23)9-14-15(10-24)21(16-18-2-1-3-19-16)5-4-20(14)8-13-11-6-17-7-12(11)13/h1-3,11-15,17H,4-10H2/t11-,12+,13?,14-,15+/m1/s1
InChIKeyYXJGHMITPKEHAL-WQGXVZNYSA-N
XLogP-0.77
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 133135375) is (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is O=S1(=O)C[C@@H]2[C@H](C1)N(c1ncccn1)CCN2CC1[C@H]2CNC[C@@H]12.
What is the InChIKey of (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is YXJGHMITPKEHAL-WQGXVZNYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c22-24(23)9-14-15(10-24)21(16-18-2-1-3-19-16)5-4-20(14)8-13-11-6-17-7-12(11)13/h1-3,11-15,17H,4-10H2/t11-,12+,13?,14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 349.46 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133135375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).