3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C25H28N8O3S — CID 70897278

About 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 70897278) has the molecular formula C25H28N8O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• PubChem CID: 70897278
• Molecular Formula: C25H28N8O3S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)[C@H](C)N(C)C)CC2
• InChI: InChI=1S/C25H28N8O3S/c1-13(32(2)3)24(35)33-9-6-14-11-19(36-4)17(12-18(14)33)29-25-30-22-15(5-8-27-22)23(31-25)28-16-7-10-37-20(16)21(26)34/h5,7-8,10-13H,6,9H2,1-4H3,(H2,26,34)(H3,27,28,29,30,31)/t13-/m0/s1
• InChIKey: GVVNRLIDQOTEGY-ZDUSSCGKSA-N
• XLogP: 3.45
• TPSA: 141.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The IUPAC name of 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 70897278) is 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

What is the SMILES notation for 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The canonical SMILES for 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)[C@H](C)N(C)C)CC2.

What is the InChIKey of 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

The InChIKey is GVVNRLIDQOTEGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H28N8O3S/c1-13(32(2)3)24(35)33-9-6-14-11-19(36-4)17(12-18(14)33)29-25-30-22-15(5-8-27-22)23(31-25)28-16-7-10-37-20(16)21(26)34/h5,7-8,10-13H,6,9H2,1-4H3,(H2,26,34)(H3,27,28,29,30,31)/t13-/m0/s1.

What are the key properties of 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?

3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 520.62 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[1-[(2S)-2-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 70897278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).