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

C24H26N8O3S — CID 25210970

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

3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 25210970) has the molecular formula C24H26N8O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 3-[[2-[[1-[2-(dimethylamino)acetyl]-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-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
• PubChem CID: 25210970
• Molecular Formula: C24H26N8O3S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.18
• IUPAC Name: 3-[[2-[[1-[2-(dimethylamino)acetyl]-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)CN(C)C)CC2
• InChI: InChI=1S/C24H26N8O3S/c1-31(2)12-19(33)32-8-5-13-10-18(35-3)16(11-17(13)32)28-24-29-22-14(4-7-26-22)23(30-24)27-15-6-9-36-20(15)21(25)34/h4,6-7,9-11H,5,8,12H2,1-3H3,(H2,25,34)(H3,26,27,28,29,30)
• InChIKey: FLTJPMCKNUNPRH-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 141.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-[2-(dimethylamino)acetyl]-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-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 25210970) is 3-[[2-[[1-[2-(dimethylamino)acetyl]-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-[2-(dimethylamino)acetyl]-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-[2-(dimethylamino)acetyl]-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)CN(C)C)CC2.

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

The InChIKey is FLTJPMCKNUNPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3S/c1-31(2)12-19(33)32-8-5-13-10-18(35-3)16(11-17(13)32)28-24-29-22-14(4-7-26-22)23(30-24)27-15-6-9-36-20(15)21(25)34/h4,6-7,9-11H,5,8,12H2,1-3H3,(H2,25,34)(H3,26,27,28,29,30).

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

3-[[2-[[1-[2-(dimethylamino)acetyl]-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 506.59 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[1-[2-(dimethylamino)acetyl]-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 25210970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).