[(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

C32H30N6O3S — CID 25263263

IUPAC[(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
SMILESO=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C32H30N6O3S/c39-32(37-12-14-40-15-13-37)41-26-17-24(33-19-26)6-8-27-18-28-30(42-27)31(35-21-34-28)36-25-7-9-29-23(16-25)10-11-38(29)20-22-4-2-1-3-5-22/h1-5,7,9-11,16,18,21,24,26,33H,12-15,17,19-20H2,(H,34,35,36)/t24-,26-/m1/s1
InChIKeyJKMMLNQHOCOLSR-AOYPEHQESA-N
MW578.70 g/mol
LogP4.99
Rot. Bonds5

About [(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

[(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263263) has the molecular formula C32H30N6O3S and a molecular weight of 578.70 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
PubChem CID25263263
Molecular FormulaC32H30N6O3S
Molecular Weight578.70 g/mol
Exact Mass578.21
IUPAC Name[(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
SMILESO=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C32H30N6O3S/c39-32(37-12-14-40-15-13-37)41-26-17-24(33-19-26)6-8-27-18-28-30(42-27)31(35-21-34-28)36-25-7-9-29-23(16-25)10-11-38(29)20-22-4-2-1-3-5-22/h1-5,7,9-11,16,18,21,24,26,33H,12-15,17,19-20H2,(H,34,35,36)/t24-,26-/m1/s1
InChIKeyJKMMLNQHOCOLSR-AOYPEHQESA-N
XLogP4.99
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The IUPAC name of [(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263263) is [(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]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-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The canonical SMILES for [(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]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(Nc4ccc5c(ccn5Cc5ccccc5)c4)c3s2)C1)N1CCOCC1.
What is the InChIKey of [(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The InChIKey is JKMMLNQHOCOLSR-AOYPEHQESA-N. The full InChI is InChI=1S/C32H30N6O3S/c39-32(37-12-14-40-15-13-37)41-26-17-24(33-19-26)6-8-27-18-28-30(42-27)31(35-21-34-28)36-25-7-9-29-23(16-25)10-11-38(29)20-22-4-2-1-3-5-22/h1-5,7,9-11,16,18,21,24,26,33H,12-15,17,19-20H2,(H,34,35,36)/t24-,26-/m1/s1.
What are the key properties of [(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
[(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 578.70 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[2-[4-[(1-benzylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).