[(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

C30H29N5O3S — CID 25263254

IUPAC[(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
SMILESO=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C30H29N5O3S/c36-30(35-12-14-37-15-13-35)38-25-17-24(31-19-25)10-11-26-18-27-28(39-26)29(33-20-32-27)34-23-8-6-22(7-9-23)16-21-4-2-1-3-5-21/h1-9,18,20,24-25,31H,12-17,19H2,(H,32,33,34)/t24-,25-/m1/s1
InChIKeyQAOIGWCWWITZTC-JWQCQUIFSA-N
MW539.66 g/mol
LogP4.58
Rot. Bonds5

About [(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

[(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263254) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
PubChem CID25263254
Molecular FormulaC30H29N5O3S
Molecular Weight539.66 g/mol
Exact Mass539.20
IUPAC Name[(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
SMILESO=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C30H29N5O3S/c36-30(35-12-14-37-15-13-35)38-25-17-24(31-19-25)10-11-26-18-27-28(39-26)29(33-20-32-27)34-23-8-6-22(7-9-23)16-21-4-2-1-3-5-21/h1-9,18,20,24-25,31H,12-17,19H2,(H,32,33,34)/t24-,25-/m1/s1
InChIKeyQAOIGWCWWITZTC-JWQCQUIFSA-N
XLogP4.58
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The IUPAC name of [(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263254) is [(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.
What is the SMILES notation for [(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The canonical SMILES for [(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(Cc5ccccc5)cc4)c3s2)C1)N1CCOCC1.
What is the InChIKey of [(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The InChIKey is QAOIGWCWWITZTC-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H29N5O3S/c36-30(35-12-14-37-15-13-35)38-25-17-24(31-19-25)10-11-26-18-27-28(39-26)29(33-20-32-27)34-23-8-6-22(7-9-23)16-21-4-2-1-3-5-21/h1-9,18,20,24-25,31H,12-17,19H2,(H,32,33,34)/t24-,25-/m1/s1.
What are the key properties of [(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
[(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 539.66 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).