(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one

C27H26ClN5O4 — CID 11713346

About (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one

(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 11713346) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
• PubChem CID: 11713346
• Molecular Formula: C27H26ClN5O4
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.17
• IUPAC Name: (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
• SMILES: C[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N1CC[C@@H](O)C1
• InChI: InChI=1S/C27H26ClN5O4/c1-17(27(35)33-12-10-20(34)14-33)37-24-7-4-6-22-25(24)26(31-16-30-22)32-18-8-9-23(21(28)13-18)36-15-19-5-2-3-11-29-19/h2-9,11,13,16-17,20,34H,10,12,14-15H2,1H3,(H,30,31,32)/t17-,20+/m0/s1
• InChIKey: BTNBMGWBIOYPAU-FXAWDEMLSA-N
• XLogP: 4.36
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• 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 (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 11713346) is (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is C[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N1CC[C@@H](O)C1.

What is the InChIKey of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?

The InChIKey is BTNBMGWBIOYPAU-FXAWDEMLSA-N. The full InChI is InChI=1S/C27H26ClN5O4/c1-17(27(35)33-12-10-20(34)14-33)37-24-7-4-6-22-25(24)26(31-16-30-22)32-18-8-9-23(21(28)13-18)36-15-19-5-2-3-11-29-19/h2-9,11,13,16-17,20,34H,10,12,14-15H2,1H3,(H,30,31,32)/t17-,20+/m0/s1.

What are the key properties of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?

(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 519.99 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 11713346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).