[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate

C30H28ClFN6O3S — CID 25263271

About [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate

[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate (PubChem CID 25263271) has the molecular formula C30H28ClFN6O3S and a molecular weight of 607.11 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate
• PubChem CID: 25263271
• Molecular Formula: C30H28ClFN6O3S
• Molecular Weight: 607.11 g/mol
• Exact Mass: 606.16
• IUPAC Name: [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate
• SMILES: O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCNCC1
• InChI: InChI=1S/C30H28ClFN6O3S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)37-29-28-26(35-18-36-29)15-24(42-28)6-4-21-13-23(16-34-21)41-30(39)38-10-8-33-9-11-38/h1-3,5,7,12,14-15,18,21,23,33-34H,8-11,13,16-17H2,(H,35,36,37)/t21-,23-/m1/s1
• InChIKey: QHVIPDJZOQGJIA-FYYLOGMGSA-N
• XLogP: 4.93
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.11
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate?

The IUPAC name of [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate (CID 25263271) is [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate?

The canonical SMILES for [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate is O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1)N1CCNCC1.

What is the InChIKey of [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate?

The InChIKey is QHVIPDJZOQGJIA-FYYLOGMGSA-N. The full InChI is InChI=1S/C30H28ClFN6O3S/c31-25-14-22(5-7-27(25)40-17-19-2-1-3-20(32)12-19)37-29-28-26(35-18-36-29)15-24(42-28)6-4-21-13-23(16-34-21)41-30(39)38-10-8-33-9-11-38/h1-3,5,7,12,14-15,18,21,23,33-34H,8-11,13,16-17H2,(H,35,36,37)/t21-,23-/m1/s1.

What are the key properties of [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate?

[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate has a molecular weight of 607.11 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] piperazine-1-carboxylate is sourced from PubChem (CID 25263271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).