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

C32H28N6O4S — CID 25263249

IUPAC[(3R,5S)-5-[2-[4-[(5-pyridin-2-yloxynaphthalen-2-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(Oc6ccccn6)cccc5c4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C32H28N6O4S/c39-32(38-12-14-40-15-13-38)41-24-17-22(34-19-24)7-9-25-18-27-30(43-25)31(36-20-35-27)37-23-8-10-26-21(16-23)4-3-5-28(26)42-29-6-1-2-11-33-29/h1-6,8,10-11,16,18,20,22,24,34H,12-15,17,19H2,(H,35,36,37)/t22-,24-/m1/s1
InChIKeyIUDNEWGUEHBBOQ-ISKFKSNPSA-N
MW592.68 g/mol
LogP5.33
Rot. Bonds5

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

[(3R,5S)-5-[2-[4-[(5-pyridin-2-yloxynaphthalen-2-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263249) has the molecular formula C32H28N6O4S and a molecular weight of 592.68 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[(5-pyridin-2-yloxynaphthalen-2-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-[(5-pyridin-2-yloxynaphthalen-2-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
PubChem CID25263249
Molecular FormulaC32H28N6O4S
Molecular Weight592.68 g/mol
Exact Mass592.19
IUPAC Name[(3R,5S)-5-[2-[4-[(5-pyridin-2-yloxynaphthalen-2-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(Oc6ccccn6)cccc5c4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C32H28N6O4S/c39-32(38-12-14-40-15-13-38)41-24-17-22(34-19-24)7-9-25-18-27-30(43-25)31(36-20-35-27)37-23-8-10-26-21(16-23)4-3-5-28(26)42-29-6-1-2-11-33-29/h1-6,8,10-11,16,18,20,22,24,34H,12-15,17,19H2,(H,35,36,37)/t22-,24-/m1/s1
InChIKeyIUDNEWGUEHBBOQ-ISKFKSNPSA-N
XLogP5.33
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(5-pyridin-2-yloxynaphthalen-2-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-[(5-pyridin-2-yloxynaphthalen-2-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263249) is [(3R,5S)-5-[2-[4-[(5-pyridin-2-yloxynaphthalen-2-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-[(5-pyridin-2-yloxynaphthalen-2-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-[(5-pyridin-2-yloxynaphthalen-2-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(Oc6ccccn6)cccc5c4)c3s2)C1)N1CCOCC1.
What is the InChIKey of [(3R,5S)-5-[2-[4-[(5-pyridin-2-yloxynaphthalen-2-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The InChIKey is IUDNEWGUEHBBOQ-ISKFKSNPSA-N. The full InChI is InChI=1S/C32H28N6O4S/c39-32(38-12-14-40-15-13-38)41-24-17-22(34-19-24)7-9-25-18-27-30(43-25)31(36-20-35-27)37-23-8-10-26-21(16-23)4-3-5-28(26)42-29-6-1-2-11-33-29/h1-6,8,10-11,16,18,20,22,24,34H,12-15,17,19H2,(H,35,36,37)/t22-,24-/m1/s1.
What are the key properties of [(3R,5S)-5-[2-[4-[(5-pyridin-2-yloxynaphthalen-2-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
[(3R,5S)-5-[2-[4-[(5-pyridin-2-yloxynaphthalen-2-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 592.68 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[2-[4-[(5-pyridin-2-yloxynaphthalen-2-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).