6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide

C29H33F2N8O3+ — CID 123677321

About 6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide

6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide (PubChem CID 123677321) has the molecular formula C29H33F2N8O3+ and a molecular weight of 579.63 g/mol. Its IUPAC name is 6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide
• PubChem CID: 123677321
• Molecular Formula: C29H33F2N8O3+
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.26
• IUPAC Name: 6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3ccc(F)c(F)c3C(=O)NC(C)C)c3cc[nH]c3[nH+]1)N(C(=O)CN(C)C)CC2
• InChI: InChI=1S/C29H32F2N8O3/c1-15(2)33-28(41)24-19(7-6-18(30)25(24)31)34-27-17-8-10-32-26(17)36-29(37-27)35-20-13-21-16(12-22(20)42-5)9-11-39(21)23(40)14-38(3)4/h6-8,10,12-13,15H,9,11,14H2,1-5H3,(H,33,41)(H3,32,34,35,36,37)/p+1
• InChIKey: HZXNLWBSBVEXGE-UHFFFAOYSA-O
• XLogP: 3.74
• TPSA: 128.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide?

The IUPAC name of 6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide (CID 123677321) is 6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide is COc1cc2c(cc1Nc1nc(Nc3ccc(F)c(F)c3C(=O)NC(C)C)c3cc[nH]c3[nH+]1)N(C(=O)CN(C)C)CC2.

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

The InChIKey is HZXNLWBSBVEXGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32F2N8O3/c1-15(2)33-28(41)24-19(7-6-18(30)25(24)31)34-27-17-8-10-32-26(17)36-29(37-27)35-20-13-21-16(12-22(20)42-5)9-11-39(21)23(40)14-38(3)4/h6-8,10,12-13,15H,9,11,14H2,1-5H3,(H,33,41)(H3,32,34,35,36,37)/p+1.

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

6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide has a molecular weight of 579.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 123677321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).