[(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate

C27H25ClN6O4S2 — CID 25263247

IUPAC[(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]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(OCc5cscn5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C27H25ClN6O4S2/c28-22-10-18(2-4-24(22)37-13-19-14-39-16-32-19)33-26-25-23(30-15-31-26)11-21(40-25)3-1-17-9-20(12-29-17)38-27(35)34-5-7-36-8-6-34/h2,4,10-11,14-17,20,29H,5-9,12-13H2,(H,30,31,33)/t17-,20-/m1/s1
InChIKeyLYJHHXBOBVEKHY-YLJYHZDGSA-N
MW597.12 g/mol
LogP4.67
Rot. Bonds6

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

[(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (PubChem CID 25263247) has the molecular formula C27H25ClN6O4S2 and a molecular weight of 597.12 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
PubChem CID25263247
Molecular FormulaC27H25ClN6O4S2
Molecular Weight597.12 g/mol
Exact Mass596.11
IUPAC Name[(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]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(OCc5cscn5)c(Cl)c4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C27H25ClN6O4S2/c28-22-10-18(2-4-24(22)37-13-19-14-39-16-32-19)33-26-25-23(30-15-31-26)11-21(40-25)3-1-17-9-20(12-29-17)38-27(35)34-5-7-36-8-6-34/h2,4,10-11,14-17,20,29H,5-9,12-13H2,(H,30,31,33)/t17-,20-/m1/s1
InChIKeyLYJHHXBOBVEKHY-YLJYHZDGSA-N
XLogP4.67
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.12
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The IUPAC name of [(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate (CID 25263247) is [(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]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-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The canonical SMILES for [(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]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(OCc5cscn5)c(Cl)c4)c3s2)C1)N1CCOCC1.
What is the InChIKey of [(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
The InChIKey is LYJHHXBOBVEKHY-YLJYHZDGSA-N. The full InChI is InChI=1S/C27H25ClN6O4S2/c28-22-10-18(2-4-24(22)37-13-19-14-39-16-32-19)33-26-25-23(30-15-31-26)11-21(40-25)3-1-17-9-20(12-29-17)38-27(35)34-5-7-36-8-6-34/h2,4,10-11,14-17,20,29H,5-9,12-13H2,(H,30,31,33)/t17-,20-/m1/s1.
What are the key properties of [(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate?
[(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate has a molecular weight of 597.12 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[2-[4-[3-chloro-4-(1,3-thiazol-4-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate is sourced from PubChem (CID 25263247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).