2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol

C29H35FN6O2 — CID 165120302

About 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol

2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol (PubChem CID 165120302) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol
• PubChem CID: 165120302
• Molecular Formula: C29H35FN6O2
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol
• SMILES: C[C@H](CN(C)C)Oc1cc(N2CC[C@@H](C(C)(C)O)C2)cc2ncnc(Nc3ccc4ncccc4c3F)c12
• InChI: InChI=1S/C29H35FN6O2/c1-18(15-35(4)5)38-25-14-20(36-12-10-19(16-36)29(2,3)37)13-24-26(25)28(33-17-32-24)34-23-9-8-22-21(27(23)30)7-6-11-31-22/h6-9,11,13-14,17-19,37H,10,12,15-16H2,1-5H3,(H,32,33,34)/t18-,19-/m1/s1
• InChIKey: XCSLXHHGNZEYGH-RTBURBONSA-N
• XLogP: 4.99
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol?

The IUPAC name of 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol (CID 165120302) is 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol?

The canonical SMILES for 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol is C[C@H](CN(C)C)Oc1cc(N2CC[C@@H](C(C)(C)O)C2)cc2ncnc(Nc3ccc4ncccc4c3F)c12.

What is the InChIKey of 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol?

The InChIKey is XCSLXHHGNZEYGH-RTBURBONSA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-18(15-35(4)5)38-25-14-20(36-12-10-19(16-36)29(2,3)37)13-24-26(25)28(33-17-32-24)34-23-9-8-22-21(27(23)30)7-6-11-31-22/h6-9,11,13-14,17-19,37H,10,12,15-16H2,1-5H3,(H,32,33,34)/t18-,19-/m1/s1.

What are the key properties of 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol?

2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol has a molecular weight of 518.64 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-4-[(5-fluoroquinolin-6-yl)amino]quinazolin-7-yl]pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 165120302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).