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

C18H29N5O2S — CID 70780527

IUPAC4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(cyclohexylmethyl)-N-methylpyrimidin-2-amine
SMILESCN(CC1CCCCC1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C18H29N5O2S/c1-22(11-14-5-3-2-4-6-14)18-20-8-7-17(21-18)23-10-9-19-15-12-26(24,25)13-16(15)23/h7-8,14-16,19H,2-6,9-13H2,1H3/t15-,16+/m0/s1
InChIKeyRFTGZEQUCSKHHP-JKSUJKDBSA-N
MW379.53 g/mol
LogP1.07
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-(cyclohexylmethyl)-N-methylpyrimidin-2-amine

4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(cyclohexylmethyl)-N-methylpyrimidin-2-amine (PubChem CID 70780527) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 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-(cyclohexylmethyl)-N-methylpyrimidin-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-(cyclohexylmethyl)-N-methylpyrimidin-2-amine
PubChem CID70780527
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(cyclohexylmethyl)-N-methylpyrimidin-2-amine
SMILESCN(CC1CCCCC1)c1nccc(N2CCN[C@H]3CS(=O)(=O)C[C@H]32)n1
InChIInChI=1S/C18H29N5O2S/c1-22(11-14-5-3-2-4-6-14)18-20-8-7-17(21-18)23-10-9-19-15-12-26(24,25)13-16(15)23/h7-8,14-16,19H,2-6,9-13H2,1H3/t15-,16+/m0/s1
InChIKeyRFTGZEQUCSKHHP-JKSUJKDBSA-N
XLogP1.07
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(cyclohexylmethyl)-N-methylpyrimidin-2-amine 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 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(cyclohexylmethyl)-N-methylpyrimidin-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-(cyclohexylmethyl)-N-methylpyrimidin-2-amine (CID 70780527) is 4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(cyclohexylmethyl)-N-methylpyrimidin-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-(cyclohexylmethyl)-N-methylpyrimidin-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-(cyclohexylmethyl)-N-methylpyrimidin-2-amine is CN(CC1CCCCC1)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-(cyclohexylmethyl)-N-methylpyrimidin-2-amine?
The InChIKey is RFTGZEQUCSKHHP-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-22(11-14-5-3-2-4-6-14)18-20-8-7-17(21-18)23-10-9-19-15-12-26(24,25)13-16(15)23/h7-8,14-16,19H,2-6,9-13H2,1H3/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-(cyclohexylmethyl)-N-methylpyrimidin-2-amine?
4-[(4aS,7aR)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazin-4-yl]-N-(cyclohexylmethyl)-N-methylpyrimidin-2-amine has a molecular weight of 379.53 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(cyclohexylmethyl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 70780527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).