1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone

C29H31ClN6O3 — CID 11606370

About 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone

1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 11606370) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 11606370
• Molecular Formula: C29H31ClN6O3
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.21
• IUPAC Name: 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
• SMILES: CN(C)CC(=O)N1CCC[C@@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
• InChI: InChI=1S/C29H31ClN6O3/c1-35(2)16-27(37)36-14-6-8-22(36)18-39-26-10-5-9-24-28(26)29(33-19-32-24)34-20-11-12-25(23(30)15-20)38-17-21-7-3-4-13-31-21/h3-5,7,9-13,15,19,22H,6,8,14,16-18H2,1-2H3,(H,32,33,34)/t22-/m1/s1
• InChIKey: VMXLBDNVEMGARR-JOCHJYFZSA-N
• XLogP: 4.93
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?

The IUPAC name of 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone (CID 11606370) is 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone.

What is the SMILES notation for 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?

The canonical SMILES for 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC[C@@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.

What is the InChIKey of 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?

The InChIKey is VMXLBDNVEMGARR-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-35(2)16-27(37)36-14-6-8-22(36)18-39-26-10-5-9-24-28(26)29(33-19-32-24)34-20-11-12-25(23(30)15-20)38-17-21-7-3-4-13-31-21/h3-5,7,9-13,15,19,22H,6,8,14,16-18H2,1-2H3,(H,32,33,34)/t22-/m1/s1.

What are the key properties of 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone?

1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 547.06 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 11606370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).