[[(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

C31H27F3N8O3S — CID 87961475

IUPAC[[(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
SMILESCCN(OC(=O)C(F)(F)F)C(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1
InChIInChI=1S/C31H27F3N8O3S/c1-2-42(45-29(43)31(32,33)34)30(44)40-23-13-21(35-16-23)8-10-24-14-25-27(46-24)28(37-18-36-25)39-22-9-11-26-20(12-22)15-38-41(26)17-19-6-4-3-5-7-19/h3-7,9,11-12,14-15,18,21,23,35H,2,13,16-17H2,1H3,(H,40,44)(H,36,37,39)/t21-,23-/m1/s1
InChIKeyPCNBDDDCHPRNAC-FYYLOGMGSA-N
MW648.67 g/mol
LogP4.97
Rot. Bonds6

About [[(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

[[(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 (PubChem CID 87961475) has the molecular formula C31H27F3N8O3S and a molecular weight of 648.67 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID87961475
Molecular FormulaC31H27F3N8O3S
Molecular Weight648.67 g/mol
Exact Mass648.19
IUPAC Name[[(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
SMILESCCN(OC(=O)C(F)(F)F)C(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1
InChIInChI=1S/C31H27F3N8O3S/c1-2-42(45-29(43)31(32,33)34)30(44)40-23-13-21(35-16-23)8-10-24-14-25-27(46-24)28(37-18-36-25)39-22-9-11-26-20(12-22)15-38-41(26)17-19-6-4-3-5-7-19/h3-7,9,11-12,14-15,18,21,23,35H,2,13,16-17H2,1H3,(H,40,44)(H,36,37,39)/t21-,23-/m1/s1
InChIKeyPCNBDDDCHPRNAC-FYYLOGMGSA-N
XLogP4.97
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.67
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-benzylindazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]carbamoyl-ethylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is CCN(OC(=O)C(F)(F)F)C(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3s2)C1.
What is the InChIKey of [[(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?
The InChIKey is PCNBDDDCHPRNAC-FYYLOGMGSA-N. The full InChI is InChI=1S/C31H27F3N8O3S/c1-2-42(45-29(43)31(32,33)34)30(44)40-23-13-21(35-16-23)8-10-24-14-25-27(46-24)28(37-18-36-25)39-22-9-11-26-20(12-22)15-38-41(26)17-19-6-4-3-5-7-19/h3-7,9,11-12,14-15,18,21,23,35H,2,13,16-17H2,1H3,(H,40,44)(H,36,37,39)/t21-,23-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 648.67 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 87961475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).