2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

C29H33FN8O3 — CID 59441750

About 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide (PubChem CID 59441750) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
• PubChem CID: 59441750
• Molecular Formula: C29H33FN8O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
• SMILES: CCN(C)CC(=O)N1CCCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(=O)NC)c4cc[nH]c4n3)cc21
• InChI: InChI=1S/C29H33FN8O3/c1-5-37(3)16-24(39)38-13-7-8-17-14-23(41-4)21(15-22(17)38)34-29-35-26-18(11-12-32-26)27(36-29)33-20-10-6-9-19(30)25(20)28(40)31-2/h6,9-12,14-15H,5,7-8,13,16H2,1-4H3,(H,31,40)(H3,32,33,34,35,36)
• InChIKey: KFIUWIRXTFAUGK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?

The IUPAC name of 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide (CID 59441750) is 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide.

What is the SMILES notation for 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?

The canonical SMILES for 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is CCN(C)CC(=O)N1CCCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(=O)NC)c4cc[nH]c4n3)cc21.

What is the InChIKey of 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?

The InChIKey is KFIUWIRXTFAUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-5-37(3)16-24(39)38-13-7-8-17-14-23(41-4)21(15-22(17)38)34-29-35-26-18(11-12-32-26)27(36-29)33-20-10-6-9-19(30)25(20)28(40)31-2/h6,9-12,14-15H,5,7-8,13,16H2,1-4H3,(H,31,40)(H3,32,33,34,35,36).

What are the key properties of 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?

2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide has a molecular weight of 560.63 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 59441750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).