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

C29H27ClN6O5S3 — CID 44527683

IUPAC[(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride
SMILESCl.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5S(=O)(=O)c5cccs5)c4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C29H26N6O5S3.ClH/c36-29(34-9-11-39-12-10-34)40-22-15-20(30-17-22)3-5-23-16-24-27(42-23)28(32-18-31-24)33-21-4-6-25-19(14-21)7-8-35(25)43(37,38)26-2-1-13-41-26;/h1-2,4,6-8,13-14,16,18,20,22,30H,9-12,15,17H2,(H,31,32,33);1H/t20-,22-;/m1./s1
InChIKeyPIGSKUJOUQFJQS-BNBNXSKYSA-N
MW671.23 g/mol
LogP4.66
Rot. Bonds5

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

[(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride (PubChem CID 44527683) has the molecular formula C29H27ClN6O5S3 and a molecular weight of 671.23 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride
PubChem CID44527683
Molecular FormulaC29H27ClN6O5S3
Molecular Weight671.23 g/mol
Exact Mass670.09
IUPAC Name[(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride
SMILESCl.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5S(=O)(=O)c5cccs5)c4)c3s2)C1)N1CCOCC1
InChIInChI=1S/C29H26N6O5S3.ClH/c36-29(34-9-11-39-12-10-34)40-22-15-20(30-17-22)3-5-23-16-24-27(42-23)28(32-18-31-24)33-21-4-6-25-19(14-21)7-8-35(25)43(37,38)26-2-1-13-41-26;/h1-2,4,6-8,13-14,16,18,20,22,30H,9-12,15,17H2,(H,31,32,33);1H/t20-,22-;/m1./s1
InChIKeyPIGSKUJOUQFJQS-BNBNXSKYSA-N
XLogP4.66
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.23
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride?
The IUPAC name of [(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride (CID 44527683) is [(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride.
What is the SMILES notation for [(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride?
The canonical SMILES for [(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride is Cl.O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5S(=O)(=O)c5cccs5)c4)c3s2)C1)N1CCOCC1.
What is the InChIKey of [(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride?
The InChIKey is PIGSKUJOUQFJQS-BNBNXSKYSA-N. The full InChI is InChI=1S/C29H26N6O5S3.ClH/c36-29(34-9-11-39-12-10-34)40-22-15-20(30-17-22)3-5-23-16-24-27(42-23)28(32-18-31-24)33-21-4-6-25-19(14-21)7-8-35(25)43(37,38)26-2-1-13-41-26;/h1-2,4,6-8,13-14,16,18,20,22,30H,9-12,15,17H2,(H,31,32,33);1H/t20-,22-;/m1./s1.
What are the key properties of [(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride?
[(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride has a molecular weight of 671.23 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[2-[4-[(1-thiophen-2-ylsulfonylindol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate;hydrochloride is sourced from PubChem (CID 44527683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).