2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

C24H23FN8O3 — CID 25218575

About 2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25218575) has the molecular formula C24H23FN8O3 and a molecular weight of 490.50 g/mol. Its IUPAC name is 2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 25218575
• Molecular Formula: C24H23FN8O3
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.19
• IUPAC Name: 2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2
• InChI: InChI=1S/C24H23FN8O3/c1-36-18-9-12-6-8-33(19(34)11-26)17(12)10-16(18)30-24-31-22-13(5-7-28-22)23(32-24)29-15-4-2-3-14(25)20(15)21(27)35/h2-5,7,9-10H,6,8,11,26H2,1H3,(H2,27,35)(H3,28,29,30,31,32)
• InChIKey: CDXYAHJJGRNDCW-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 164.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.50
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25218575) is 2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

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

The canonical SMILES for 2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2.

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

The InChIKey is CDXYAHJJGRNDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O3/c1-36-18-9-12-6-8-33(19(34)11-26)17(12)10-16(18)30-24-31-22-13(5-7-28-22)23(32-24)29-15-4-2-3-14(25)20(15)21(27)35/h2-5,7,9-10H,6,8,11,26H2,1H3,(H2,27,35)(H3,28,29,30,31,32).

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

2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 490.50 g/mol, XLogP of 2.54, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(2-aminoacetyl)-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25218575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).