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

C28H28ClN5O4 — CID 87879316

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

(2R)-3-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxypropanal (PubChem CID 87879316) has the molecular formula C28H28ClN5O4 and a molecular weight of 534.02 g/mol. Its IUPAC name is (2R)-3-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxypropanal.

Molecular Properties

• Compound Name: (2R)-3-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxypropanal
• PubChem CID: 87879316
• Molecular Formula: C28H28ClN5O4
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.18
• IUPAC Name: (2R)-3-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxypropanal
• SMILES: O=C[C@H](O)CN1CCC[C@@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
• InChI: InChI=1S/C28H28ClN5O4/c29-23-13-19(9-10-25(23)37-16-20-5-1-2-11-30-20)33-28-27-24(31-18-32-28)7-3-8-26(27)38-17-21-6-4-12-34(21)14-22(36)15-35/h1-3,5,7-11,13,15,18,21-22,36H,4,6,12,14,16-17H2,(H,31,32,33)/t21-,22-/m1/s1
• InChIKey: PDYLYNALPWQDML-FGZHOGPDSA-N
• XLogP: 4.40
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxypropanal (CID 87879316) is (2R)-3-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxypropanal.

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

The canonical SMILES for (2R)-3-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxypropanal is O=C[C@H](O)CN1CCC[C@@H]1COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.

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

The InChIKey is PDYLYNALPWQDML-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H28ClN5O4/c29-23-13-19(9-10-25(23)37-16-20-5-1-2-11-30-20)33-28-27-24(31-18-32-28)7-3-8-26(27)38-17-21-6-4-12-34(21)14-22(36)15-35/h1-3,5,7-11,13,15,18,21-22,36H,4,6,12,14,16-17H2,(H,31,32,33)/t21-,22-/m1/s1.

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

(2R)-3-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxypropanal has a molecular weight of 534.02 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxypropanal is sourced from PubChem (CID 87879316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).