(2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide

C25H23ClN6O3S — CID 59139731

About (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide

(2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide (PubChem CID 59139731) has the molecular formula C25H23ClN6O3S and a molecular weight of 523.02 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide
• PubChem CID: 59139731
• Molecular Formula: C25H23ClN6O3S
• Molecular Weight: 523.02 g/mol
• Exact Mass: 522.12
• IUPAC Name: (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide
• SMILES: N[C@@H](CO)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21
• InChI: InChI=1S/C25H23ClN6O3S/c26-17-12-15(4-5-21(17)35-20-2-1-3-22-16(20)7-11-36-22)31-24-23-19(29-14-30-24)6-9-32(23)10-8-28-25(34)18(27)13-33/h1-7,9,11-12,14,18,33H,8,10,13,27H2,(H,28,34)(H,29,30,31)/t18-/m0/s1
• InChIKey: QAGJQXCZMQMBKQ-SFHVURJKSA-N
• XLogP: 4.27
• TPSA: 127.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.02
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide?

The IUPAC name of (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide (CID 59139731) is (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide?

The canonical SMILES for (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide is N[C@@H](CO)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21.

What is the InChIKey of (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide?

The InChIKey is QAGJQXCZMQMBKQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23ClN6O3S/c26-17-12-15(4-5-21(17)35-20-2-1-3-22-16(20)7-11-36-22)31-24-23-19(29-14-30-24)6-9-32(23)10-8-28-25(34)18(27)13-33/h1-7,9,11-12,14,18,33H,8,10,13,27H2,(H,28,34)(H,29,30,31)/t18-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide?

(2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide has a molecular weight of 523.02 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide is sourced from PubChem (CID 59139731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).