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

C17H28N6O2S — CID 70718145

IUPAC4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine
SMILESCN(CCN1CCCC1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C17H28N6O2S/c1-21(10-11-22-7-2-3-8-22)17-19-5-4-16(20-17)23-9-6-18-14-12-26(24,25)13-15(14)23/h4-5,14-15,18H,2-3,6-13H2,1H3/t14-,15+/m0/s1
InChIKeyNRIFDBYJPWQXFH-LSDHHAIUSA-N
MW380.52 g/mol
LogP-0.42
Rot. Bonds5

About 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)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-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine (PubChem CID 70718145) has the molecular formula C17H28N6O2S and a molecular weight of 380.52 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-methyl-N-(2-pyrrolidin-1-ylethyl)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-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine
PubChem CID70718145
Molecular FormulaC17H28N6O2S
Molecular Weight380.52 g/mol
Exact Mass380.20
IUPAC Name4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine
SMILESCN(CCN1CCCC1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C17H28N6O2S/c1-21(10-11-22-7-2-3-8-22)17-19-5-4-16(20-17)23-9-6-18-14-12-26(24,25)13-15(14)23/h4-5,14-15,18H,2-3,6-13H2,1H3/t14-,15+/m0/s1
InChIKeyNRIFDBYJPWQXFH-LSDHHAIUSA-N
XLogP-0.42
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
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-methyl-N-(2-pyrrolidin-1-ylethyl)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-methyl-N-(2-pyrrolidin-1-ylethyl)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-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine (CID 70718145) is 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-methyl-N-(2-pyrrolidin-1-ylethyl)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-methyl-N-(2-pyrrolidin-1-ylethyl)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-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine is CN(CCN1CCCC1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1.
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-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine?
The InChIKey is NRIFDBYJPWQXFH-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N6O2S/c1-21(10-11-22-7-2-3-8-22)17-19-5-4-16(20-17)23-9-6-18-14-12-26(24,25)13-15(14)23/h4-5,14-15,18H,2-3,6-13H2,1H3/t14-,15+/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-methyl-N-(2-pyrrolidin-1-ylethyl)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-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine has a molecular weight of 380.52 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 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-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 70718145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).