dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium

C20H26N5S+ — CID 9280748

About dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium

dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium (PubChem CID 9280748) has the molecular formula C20H26N5S+ and a molecular weight of 368.53 g/mol. Its IUPAC name is dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
• PubChem CID: 9280748
• Molecular Formula: C20H26N5S+
• Molecular Weight: 368.53 g/mol
• Exact Mass: 368.19
• IUPAC Name: dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium
• SMILES: C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(NCC[NH+](C)C)c23)C1
• InChI: InChI=1S/C20H25N5S/c1-13-6-7-15-16(11-13)26-20-17(15)19(22-9-10-25(2)3)23-18(24-20)14-5-4-8-21-12-14/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,22,23,24)/p+1/t13-/m1/s1
• InChIKey: QPNULLPWXJWYND-CYBMUJFWSA-O
• XLogP: 2.43
• TPSA: 55.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium?

The IUPAC name of dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium (CID 9280748) is dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium.

What is the SMILES notation for dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium?

The canonical SMILES for dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium is C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(NCC[NH+](C)C)c23)C1.

What is the InChIKey of dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium?

The InChIKey is QPNULLPWXJWYND-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H25N5S/c1-13-6-7-15-16(11-13)26-20-17(15)19(22-9-10-25(2)3)23-18(24-20)14-5-4-8-21-12-14/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,22,23,24)/p+1/t13-/m1/s1.

What are the key properties of dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium?

dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium has a molecular weight of 368.53 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[[(7R)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]azanium is sourced from PubChem (CID 9280748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).