3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide

C28H31N7O3 — CID 11613210

About 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide

3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide (PubChem CID 11613210) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide
• PubChem CID: 11613210
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4ccc(NC(=O)CCNC(=O)CN(C)C)cc34)cc2C)cn1
• InChI: InChI=1S/C28H31N7O3/c1-18-13-20(7-10-25(18)38-22-8-5-19(2)30-15-22)34-28-23-14-21(6-9-24(23)31-17-32-28)33-26(36)11-12-29-27(37)16-35(3)4/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,29,37)(H,33,36)(H,31,32,34)
• InChIKey: VMOSPCPKSZGCFB-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide?

The IUPAC name of 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide (CID 11613210) is 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide.

What is the SMILES notation for 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide?

The canonical SMILES for 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide is Cc1ccc(Oc2ccc(Nc3ncnc4ccc(NC(=O)CCNC(=O)CN(C)C)cc34)cc2C)cn1.

What is the InChIKey of 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide?

The InChIKey is VMOSPCPKSZGCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-18-13-20(7-10-25(18)38-22-8-5-19(2)30-15-22)34-28-23-14-21(6-9-24(23)31-17-32-28)33-26(36)11-12-29-27(37)16-35(3)4/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,29,37)(H,33,36)(H,31,32,34).

What are the key properties of 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide?

3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide has a molecular weight of 513.60 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(dimethylamino)acetyl]amino]-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide is sourced from PubChem (CID 11613210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).