1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone

C28H31N7O2 — CID 42601408

About 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone

1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 42601408) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 42601408
• Molecular Formula: C28H31N7O2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25
• IUPAC Name: 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone
• SMILES: COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
• InChI: InChI=1S/C28H31N7O2/c1-33(2)17-25(36)34-13-6-8-19-15-24(37-3)21(16-23(19)34)30-28-31-26-20(10-12-29-26)27(32-28)35-14-11-18-7-4-5-9-22(18)35/h4-5,7,9-10,12,15-16H,6,8,11,13-14,17H2,1-3H3,(H2,29,30,31,32)
• InChIKey: ZWTNLNSSRGFVLD-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone?

The IUPAC name of 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone (CID 42601408) is 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone.

What is the SMILES notation for 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone?

The canonical SMILES for 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone is COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2.

What is the InChIKey of 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone?

The InChIKey is ZWTNLNSSRGFVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-33(2)17-25(36)34-13-6-8-19-15-24(37-3)21(16-23(19)34)30-28-31-26-20(10-12-29-26)27(32-28)35-14-11-18-7-4-5-9-22(18)35/h4-5,7,9-10,12,15-16H,6,8,11,13-14,17H2,1-3H3,(H2,29,30,31,32).

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

1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 497.60 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 42601408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).