[6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C40H48B3ClN10O5S2 — CID 163412997

About [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

[6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 163412997) has the molecular formula C40H48B3ClN10O5S2 and a molecular weight of 880.91 g/mol. Its IUPAC name is [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

• Compound Name: [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• PubChem CID: 163412997
• Molecular Formula: C40H48B3ClN10O5S2
• Molecular Weight: 880.91 g/mol
• Exact Mass: 880.32
• IUPAC Name: [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
• SMILES: CB1OB(C)OB(C)O1.C[C@H](Nc1nc(C(=O)N2CCCC2)c2sc(Cl)cc2n1)c1cccnc1.Cc1cc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CCCC3)c2s1
• InChI: InChI=1S/C19H21N5OS.C18H18ClN5OS.C3H9B3O3/c1-12-10-15-17(26-12)16(18(25)24-8-3-4-9-24)23-19(22-15)21-13(2)14-6-5-7-20-11-14;1-11(12-5-4-6-20-10-12)21-18-22-13-9-14(19)26-16(13)15(23-18)17(25)24-7-2-3-8-24;1-4-7-5(2)9-6(3)8-4/h5-7,10-11,13H,3-4,8-9H2,1-2H3,(H,21,22,23);4-6,9-11H,2-3,7-8H2,1H3,(H,21,22,23);1-3H3/t13-;11-;/m00./s1
• InChIKey: ACAUVFIOCGQCOK-AACOUGHBSA-N
• XLogP: 8.36
• TPSA: 169.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.91
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The IUPAC name of [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 163412997) is [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

What is the SMILES notation for [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The canonical SMILES for [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.C[C@H](Nc1nc(C(=O)N2CCCC2)c2sc(Cl)cc2n1)c1cccnc1.Cc1cc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CCCC3)c2s1.

What is the InChIKey of [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

The InChIKey is ACAUVFIOCGQCOK-AACOUGHBSA-N. The full InChI is InChI=1S/C19H21N5OS.C18H18ClN5OS.C3H9B3O3/c1-12-10-15-17(26-12)16(18(25)24-8-3-4-9-24)23-19(22-15)21-13(2)14-6-5-7-20-11-14;1-11(12-5-4-6-20-10-12)21-18-22-13-9-14(19)26-16(13)15(23-18)17(25)24-7-2-3-8-24;1-4-7-5(2)9-6(3)8-4/h5-7,10-11,13H,3-4,8-9H2,1-2H3,(H,21,22,23);4-6,9-11H,2-3,7-8H2,1H3,(H,21,22,23);1-3H3/t13-;11-;/m00./s1.

What are the key properties of [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?

[6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 880.91 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 163412997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).