1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone

C27H26ClN5O4 — CID 90990457

About 1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone

1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 90990457) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is 1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
• PubChem CID: 90990457
• Molecular Formula: C27H26ClN5O4
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
• SMILES: O=C(CO)N1CCC[C@H]1COc1nc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c2ccccc2n1
• InChI: InChI=1S/C27H26ClN5O4/c28-22-14-18(10-11-24(22)36-16-19-6-3-4-12-29-19)30-26-21-8-1-2-9-23(21)31-27(32-26)37-17-20-7-5-13-33(20)25(35)15-34/h1-4,6,8-12,14,20,34H,5,7,13,15-17H2,(H,30,31,32)/t20-/m0/s1
• InChIKey: FUMLACFRLWSTJR-FQEVSTJZSA-N
• XLogP: 4.36
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone (CID 90990457) is 1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone.

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

The canonical SMILES for 1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC[C@H]1COc1nc(Nc2ccc(OCc3ccccn3)c(Cl)c2)c2ccccc2n1.

What is the InChIKey of 1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone?

The InChIKey is FUMLACFRLWSTJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26ClN5O4/c28-22-14-18(10-11-24(22)36-16-19-6-3-4-12-29-19)30-26-21-8-1-2-9-23(21)31-27(32-26)37-17-20-7-5-13-33(20)25(35)15-34/h1-4,6,8-12,14,20,34H,5,7,13,15-17H2,(H,30,31,32)/t20-/m0/s1.

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

1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 519.99 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90990457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).