4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine

C19H21N5O3S — CID 74251027

IUPAC4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine
SMILESO=S1(=O)C[C@@H]2NCCN(c3ccnc(NCc4cc5ccccc5o4)n3)[C@@H]2C1
InChIInChI=1S/C19H21N5O3S/c25-28(26)11-15-16(12-28)24(8-7-20-15)18-5-6-21-19(23-18)22-10-14-9-13-3-1-2-4-17(13)27-14/h1-6,9,15-16,20H,7-8,10-12H2,(H,21,22,23)/t15-,16+/m0/s1
InChIKeyHJDIYABVTMPNKJ-JKSUJKDBSA-N
MW399.48 g/mol
LogP1.41
Rot. Bonds4

About 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine

4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine (PubChem CID 74251027) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine
PubChem CID74251027
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine
SMILESO=S1(=O)C[C@@H]2NCCN(c3ccnc(NCc4cc5ccccc5o4)n3)[C@@H]2C1
InChIInChI=1S/C19H21N5O3S/c25-28(26)11-15-16(12-28)24(8-7-20-15)18-5-6-21-19(23-18)22-10-14-9-13-3-1-2-4-17(13)27-14/h1-6,9,15-16,20H,7-8,10-12H2,(H,21,22,23)/t15-,16+/m0/s1
InChIKeyHJDIYABVTMPNKJ-JKSUJKDBSA-N
XLogP1.41
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine (CID 74251027) is 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine is O=S1(=O)C[C@@H]2NCCN(c3ccnc(NCc4cc5ccccc5o4)n3)[C@@H]2C1.
What is the InChIKey of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is HJDIYABVTMPNKJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H21N5O3S/c25-28(26)11-15-16(12-28)24(8-7-20-15)18-5-6-21-19(23-18)22-10-14-9-13-3-1-2-4-17(13)27-14/h1-6,9,15-16,20H,7-8,10-12H2,(H,21,22,23)/t15-,16+/m0/s1.
What are the key properties of 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine?
4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 399.48 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(1-benzofuran-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 74251027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).