N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide

C28H27N7O2S2 — CID 91240367

IUPACN-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1
InChIInChI=1S/C28H27N7O2S2/c1-2-39(36,37)34-23-13-21(29-16-23)8-10-24-14-25-27(38-24)28(31-18-30-25)33-22-9-11-26-20(12-22)15-32-35(26)17-19-6-4-3-5-7-19/h3-7,9,11-12,14-15,18,21,23,29,34H,2,13,16-17H2,1H3,(H,30,31,33)/t21-,23-/m1/s1
InChIKeyQCSNNYWQPORJAW-FYYLOGMGSA-N
MW557.71 g/mol
LogP3.85
Rot. Bonds7

About N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 91240367) has the molecular formula C28H27N7O2S2 and a molecular weight of 557.71 g/mol. Its IUPAC name is N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID91240367
Molecular FormulaC28H27N7O2S2
Molecular Weight557.71 g/mol
Exact Mass557.17
IUPAC NameN-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1
InChIInChI=1S/C28H27N7O2S2/c1-2-39(36,37)34-23-13-21(29-16-23)8-10-24-14-25-27(38-24)28(31-18-30-25)33-22-9-11-26-20(12-22)15-32-35(26)17-19-6-4-3-5-7-19/h3-7,9,11-12,14-15,18,21,23,29,34H,2,13,16-17H2,1H3,(H,30,31,33)/t21-,23-/m1/s1
InChIKeyQCSNNYWQPORJAW-FYYLOGMGSA-N
XLogP3.85
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,5S)-5-[2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]propanamide
CID 91368334
[[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]carbamoyl-ethylamino] 2,2,2-trifluoroacetate
CID 87961475
N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
CID 142258290
N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 91158360
1-[(3R,5S)-5-[2-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]-3-ethylurea
CID 91523844
N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11224757
[(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
CID 25263254
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 44580949
N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11178453
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(4S)-4-fluoropyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 142989295
6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
CID 11409542
N-(1-benzylindazol-5-yl)-6-[2-(2-methylsulfonylethylamino)ethoxy]quinazolin-4-amine
CID 67564900

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide (CID 91240367) is N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1.
What is the InChIKey of N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is QCSNNYWQPORJAW-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H27N7O2S2/c1-2-39(36,37)34-23-13-21(29-16-23)8-10-24-14-25-27(38-24)28(31-18-30-25)33-22-9-11-26-20(12-22)15-32-35(26)17-19-6-4-3-5-7-19/h3-7,9,11-12,14-15,18,21,23,29,34H,2,13,16-17H2,1H3,(H,30,31,33)/t21-,23-/m1/s1.
What are the key properties of N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 557.71 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-[2-[4-[(1-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 91240367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).