N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C27H28N6S — CID 58774543

About N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 58774543) has the molecular formula C27H28N6S and a molecular weight of 468.63 g/mol. Its IUPAC name is N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 58774543
• Molecular Formula: C27H28N6S
• Molecular Weight: 468.63 g/mol
• Exact Mass: 468.21
• IUPAC Name: N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CNCCC1CCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)C1
• InChI: InChI=1S/C27H28N6S/c1-28-12-11-18-7-9-22-24(13-18)34-27-25(22)26(29-17-30-27)32-21-8-10-23-20(14-21)15-31-33(23)16-19-5-3-2-4-6-19/h2-6,8,10,14-15,17-18,28H,7,9,11-13,16H2,1H3,(H,29,30,32)
• InChIKey: BRSVSNGGAXICPX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 67.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 58774543) is N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CNCCC1CCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)C1.

What is the InChIKey of N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is BRSVSNGGAXICPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6S/c1-28-12-11-18-7-9-22-24(13-18)34-27-25(22)26(29-17-30-27)32-21-8-10-23-20(14-21)15-31-33(23)16-19-5-3-2-4-6-19/h2-6,8,10,14-15,17-18,28H,7,9,11-13,16H2,1H3,(H,29,30,32).

What are the key properties of N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 468.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylindazol-5-yl)-7-[2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58774543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).