[benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol

C31H37N7O2S — CID 144847675

About [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol

[benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol (PubChem CID 144847675) has the molecular formula C31H37N7O2S and a molecular weight of 571.75 g/mol. Its IUPAC name is [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol.

Molecular Properties

• Compound Name: [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol
• PubChem CID: 144847675
• Molecular Formula: C31H37N7O2S
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.27
• IUPAC Name: [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol
• SMILES: COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(O)N(CCCN(C)C)Cc1ccccc1)C3
• InChI: InChI=1S/C31H37N7O2S/c1-37(2)12-7-13-38(18-20-8-5-4-6-9-20)31(39)21-10-11-23-27(15-21)41-30-28(23)29(32-19-33-30)35-25-14-22-17-34-36-24(22)16-26(25)40-3/h4-6,8-9,14,16-17,19,21,31,39H,7,10-13,15,18H2,1-3H3,(H,34,36)(H,32,33,35)/t21-,31?/m0/s1
• InChIKey: PDDFFYXBOJALIE-FEAGIOCNSA-N
• XLogP: 5.20
• TPSA: 102.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol?

The IUPAC name of [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol (CID 144847675) is [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol.

What is the SMILES notation for [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol?

The canonical SMILES for [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol is COc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(O)N(CCCN(C)C)Cc1ccccc1)C3.

What is the InChIKey of [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol?

The InChIKey is PDDFFYXBOJALIE-FEAGIOCNSA-N. The full InChI is InChI=1S/C31H37N7O2S/c1-37(2)12-7-13-38(18-20-8-5-4-6-9-20)31(39)21-10-11-23-27(15-21)41-30-28(23)29(32-19-33-30)35-25-14-22-17-34-36-24(22)16-26(25)40-3/h4-6,8-9,14,16-17,19,21,31,39H,7,10-13,15,18H2,1-3H3,(H,34,36)(H,32,33,35)/t21-,31?/m0/s1.

What are the key properties of [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol?

[benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol has a molecular weight of 571.75 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [benzyl-[3-(dimethylamino)propyl]amino]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanol is sourced from PubChem (CID 144847675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).