1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone

C25H30N6O4S — CID 118146055

About 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone

1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone (PubChem CID 118146055) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
• PubChem CID: 118146055
• Molecular Formula: C25H30N6O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
• SMILES: CO[C@@H]1CN(C(C)=O)C[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(C)c12
• InChI: InChI=1S/C25H30N6O4S/c1-16-11-18(30-36(33)9-4-5-10-36)12-20-23(16)24(28-15-27-20)29-19-7-6-8-26-25(19)35-22-14-31(17(2)32)13-21(22)34-3/h6-8,11-12,15,21-22H,4-5,9-10,13-14H2,1-3H3,(H,27,28,29)/t21-,22-/m1/s1
• InChIKey: DAIAQRZQACCNAZ-FGZHOGPDSA-N
• XLogP: 3.59
• TPSA: 118.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone (CID 118146055) is 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone is CO[C@@H]1CN(C(C)=O)C[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S3(=O)CCCC3)cc(C)c12.

What is the InChIKey of 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?

The InChIKey is DAIAQRZQACCNAZ-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-16-11-18(30-36(33)9-4-5-10-36)12-20-23(16)24(28-15-27-20)29-19-7-6-8-26-25(19)35-22-14-31(17(2)32)13-21(22)34-3/h6-8,11-12,15,21-22H,4-5,9-10,13-14H2,1-3H3,(H,27,28,29)/t21-,22-/m1/s1.

What are the key properties of 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone?

1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone has a molecular weight of 510.62 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118146055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).