N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine

C24H19Cl2N5OS — CID 44527958

About N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine

N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 44527958) has the molecular formula C24H19Cl2N5OS and a molecular weight of 496.42 g/mol. Its IUPAC name is N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 44527958
• Molecular Formula: C24H19Cl2N5OS
• Molecular Weight: 496.42 g/mol
• Exact Mass: 495.07
• IUPAC Name: N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: Clc1cc(Nc2ncnc3sc(C#C[C@H]4CCCN4)cc23)ccc1OCc1cccnc1Cl
• InChI: InChI=1S/C24H19Cl2N5OS/c25-20-11-17(6-8-21(20)32-13-15-3-1-10-28-22(15)26)31-23-19-12-18(33-24(19)30-14-29-23)7-5-16-4-2-9-27-16/h1,3,6,8,10-12,14,16,27H,2,4,9,13H2,(H,29,30,31)/t16-/m1/s1
• InChIKey: MZTUKYNMJJZOCK-MRXNPFEDSA-N
• XLogP: 5.82
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine (CID 44527958) is N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine is Clc1cc(Nc2ncnc3sc(C#C[C@H]4CCCN4)cc23)ccc1OCc1cccnc1Cl.

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

The InChIKey is MZTUKYNMJJZOCK-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H19Cl2N5OS/c25-20-11-17(6-8-21(20)32-13-15-3-1-10-28-22(15)26)31-23-19-12-18(33-24(19)30-14-29-23)7-5-16-4-2-9-27-16/h1,3,6,8,10-12,14,16,27H,2,4,9,13H2,(H,29,30,31)/t16-/m1/s1.

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

N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 496.42 g/mol, XLogP of 5.82, 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-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44527958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).