N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine

C30H29ClFN5O2S — CID 44528814

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 44528814) has the molecular formula C30H29ClFN5O2S and a molecular weight of 578.11 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 44528814
• Molecular Formula: C30H29ClFN5O2S
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.17
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CC[C@H](CN6CCOCC6)N5)cc34)cc2Cl)c1
• InChI: InChI=1S/C30H29ClFN5O2S/c31-27-15-23(7-9-28(27)39-18-20-2-1-3-21(32)14-20)36-29-26-16-25(40-30(26)34-19-33-29)8-6-22-4-5-24(35-22)17-37-10-12-38-13-11-37/h1-3,7,9,14-16,19,22,24,35H,4-5,10-13,17-18H2,(H,33,34,36)/t22-,24-/m1/s1
• InChIKey: RAMPIWDNTTXPAS-ISKFKSNPSA-N
• XLogP: 5.61
• TPSA: 71.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine (CID 44528814) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CC[C@H](CN6CCOCC6)N5)cc34)cc2Cl)c1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is RAMPIWDNTTXPAS-ISKFKSNPSA-N. The full InChI is InChI=1S/C30H29ClFN5O2S/c31-27-15-23(7-9-28(27)39-18-20-2-1-3-21(32)14-20)36-29-26-16-25(40-30(26)34-19-33-29)8-6-22-4-5-24(35-22)17-37-10-12-38-13-11-37/h1-3,7,9,14-16,19,22,24,35H,4-5,10-13,17-18H2,(H,33,34,36)/t22-,24-/m1/s1.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 578.11 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R,5R)-5-(morpholin-4-ylmethyl)pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 44528814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).