1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone

C30H32N8O3 — CID 91803668

About 1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone

1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 91803668) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone
• PubChem CID: 91803668
• Molecular Formula: C30H32N8O3
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: 1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccc4c[nH]c(O)c34)c3cc[nH]c3n1)N(C(=O)CN1CCCC1)CCC2
• InChI: InChI=1S/C30H32N8O3/c1-41-24-14-18-7-5-13-38(25(39)17-37-11-2-3-12-37)23(18)15-22(24)34-30-35-27-20(9-10-31-27)28(36-30)33-21-8-4-6-19-16-32-29(40)26(19)21/h4,6,8-10,14-16,32,40H,2-3,5,7,11-13,17H2,1H3,(H3,31,33,34,35,36)
• InChIKey: YYHZDNUXJATFQM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 134.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone (CID 91803668) is 1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone.

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

The canonical SMILES for 1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone is COc1cc2c(cc1Nc1nc(Nc3cccc4c[nH]c(O)c34)c3cc[nH]c3n1)N(C(=O)CN1CCCC1)CCC2.

What is the InChIKey of 1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone?

The InChIKey is YYHZDNUXJATFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-41-24-14-18-7-5-13-38(25(39)17-37-11-2-3-12-37)23(18)15-22(24)34-30-35-27-20(9-10-31-27)28(36-30)33-21-8-4-6-19-16-32-29(40)26(19)21/h4,6,8-10,14-16,32,40H,2-3,5,7,11-13,17H2,1H3,(H3,31,33,34,35,36).

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

1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 552.64 g/mol, XLogP of 5.02, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[4-[(3-hydroxy-2H-isoindol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 91803668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).