N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

C24H20ClN5OS — CID 90950583

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 90950583) has the molecular formula C24H20ClN5OS and a molecular weight of 461.98 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 90950583
• Molecular Formula: C24H20ClN5OS
• Molecular Weight: 461.98 g/mol
• Exact Mass: 461.11
• IUPAC Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: Clc1cc(Nc2ncnc3cc(C#C[C@@H]4CCCN4)sc23)ccc1OCc1ccccn1
• InChI: InChI=1S/C24H20ClN5OS/c25-20-12-17(7-9-22(20)31-14-18-4-1-2-10-27-18)30-24-23-21(28-15-29-24)13-19(32-23)8-6-16-5-3-11-26-16/h1-2,4,7,9-10,12-13,15-16,26H,3,5,11,14H2,(H,28,29,30)/t16-/m0/s1
• InChIKey: QLRNTLHFJARIRS-INIZCTEOSA-N
• XLogP: 5.17
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.98
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 90950583) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is Clc1cc(Nc2ncnc3cc(C#C[C@@H]4CCCN4)sc23)ccc1OCc1ccccn1.

What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is QLRNTLHFJARIRS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20ClN5OS/c25-20-12-17(7-9-22(20)31-14-18-4-1-2-10-27-18)30-24-23-21(28-15-29-24)13-19(32-23)8-6-16-5-3-11-26-16/h1-2,4,7,9-10,12-13,15-16,26H,3,5,11,14H2,(H,28,29,30)/t16-/m0/s1.

What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 461.98 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 90950583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).