5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine

C19H27N5S2+2 — CID 9108195

IUPAC5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2ncnc(NC[C@@H](c3cccs3)[NH+]3CC[NH+](C)CC3)c2c1C
InChIInChI=1S/C19H25N5S2/c1-13-14(2)26-19-17(13)18(21-12-22-19)20-11-15(16-5-4-10-25-16)24-8-6-23(3)7-9-24/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,20,21,22)/p+2/t15-/m0/s1
InChIKeyPSHMRZGAYJGECQ-HNNXBMFYSA-P
MW389.59 g/mol
LogP0.94
Rot. Bonds5

About 5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine

5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 9108195) has the molecular formula C19H27N5S2+2 and a molecular weight of 389.59 g/mol. Its IUPAC name is 5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID9108195
Molecular FormulaC19H27N5S2+2
Molecular Weight389.59 g/mol
Exact Mass389.17
IUPAC Name5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2ncnc(NC[C@@H](c3cccs3)[NH+]3CC[NH+](C)CC3)c2c1C
InChIInChI=1S/C19H25N5S2/c1-13-14(2)26-19-17(13)18(21-12-22-19)20-11-15(16-5-4-10-25-16)24-8-6-23(3)7-9-24/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,20,21,22)/p+2/t15-/m0/s1
InChIKeyPSHMRZGAYJGECQ-HNNXBMFYSA-P
XLogP0.94
TPSA46.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine (CID 9108195) is 5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine is Cc1sc2ncnc(NC[C@@H](c3cccs3)[NH+]3CC[NH+](C)CC3)c2c1C.
What is the InChIKey of 5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PSHMRZGAYJGECQ-HNNXBMFYSA-P. The full InChI is InChI=1S/C19H25N5S2/c1-13-14(2)26-19-17(13)18(21-12-22-19)20-11-15(16-5-4-10-25-16)24-8-6-23(3)7-9-24/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,20,21,22)/p+2/t15-/m0/s1.
What are the key properties of 5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine?
5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 389.59 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 9108195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).