(E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one

C48H38F2N12O2S2 — CID 170242455

IUPAC(E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(C#Cc3cc4nc(C5CC5/C=C/C(=O)N5CC[C@H](n6cc(C#Cc7cc8nc(C)sc8cc7F)c7c(N)ncnc76)C5)sc4cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C48H38F2N12O2S2/c1-3-40(63)59-12-10-31(21-59)61-19-30(42-44(51)53-23-55-46(42)61)7-5-28-16-37-39(18-35(28)50)66-48(58-37)33-14-26(33)8-9-41(64)60-13-11-32(22-60)62-20-29(43-45(52)54-24-56-47(43)62)6-4-27-15-36-38(17-34(27)49)65-25(2)57-36/h3,8-9,15-20,23-24,26,31-33H,1,10-14,21-22H2,2H3,(H2,51,53,55)(H2,52,54,56)/b9-8+/t26?,31-,32-,33?/m0/s1
InChIKeyWJPQVSGGPNLVMR-ZENVWOMBSA-N
MW917.04 g/mol
LogP7.04
Rot. Bonds6

About (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one

(E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one (PubChem CID 170242455) has the molecular formula C48H38F2N12O2S2 and a molecular weight of 917.04 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one
PubChem CID170242455
Molecular FormulaC48H38F2N12O2S2
Molecular Weight917.04 g/mol
Exact Mass916.27
IUPAC Name(E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(C#Cc3cc4nc(C5CC5/C=C/C(=O)N5CC[C@H](n6cc(C#Cc7cc8nc(C)sc8cc7F)c7c(N)ncnc76)C5)sc4cc3F)c3c(N)ncnc32)C1
InChIInChI=1S/C48H38F2N12O2S2/c1-3-40(63)59-12-10-31(21-59)61-19-30(42-44(51)53-23-55-46(42)61)7-5-28-16-37-39(18-35(28)50)66-48(58-37)33-14-26(33)8-9-41(64)60-13-11-32(22-60)62-20-29(43-45(52)54-24-56-47(43)62)6-4-27-15-36-38(17-34(27)49)65-25(2)57-36/h3,8-9,15-20,23-24,26,31-33H,1,10-14,21-22H2,2H3,(H2,51,53,55)(H2,52,54,56)/b9-8+/t26?,31-,32-,33?/m0/s1
InChIKeyWJPQVSGGPNLVMR-ZENVWOMBSA-N
XLogP7.04
TPSA179.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.04
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(3S)-3-[4-amino-5-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973291
1-[3-[4-amino-3-[2-(2-cyclopropyl-6-fluoro-1,3-benzothiazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170154628
1-[3-[4-amino-5-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170154896
1-[(3S)-3-[4-amino-5-[2-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 162728758
1-[(3S)-3-[4-amino-5-[2-[2-(azetidin-1-yl)-1,3-benzoxazol-5-yl]ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973299
1-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 175353197
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162728756
1-[(2R)-4-[4-amino-5-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170392867
1-[(3S)-3-[4-amino-3-[2-[2-(dimethylamino)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 163984852
1-[(3S)-3-[4-amino-3-[2-[2-(azetidin-1-yl)-6-fluoro-1,3-benzoxazol-5-yl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973325
1-[3-[4-amino-3-[2-(6,7-difluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 170388805
1-[3-[4-amino-5-[2-(2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166973313

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one (CID 170242455) is (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](n2cc(C#Cc3cc4nc(C5CC5/C=C/C(=O)N5CC[C@H](n6cc(C#Cc7cc8nc(C)sc8cc7F)c7c(N)ncnc76)C5)sc4cc3F)c3c(N)ncnc32)C1.
What is the InChIKey of (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one?
The InChIKey is WJPQVSGGPNLVMR-ZENVWOMBSA-N. The full InChI is InChI=1S/C48H38F2N12O2S2/c1-3-40(63)59-12-10-31(21-59)61-19-30(42-44(51)53-23-55-46(42)61)7-5-28-16-37-39(18-35(28)50)66-48(58-37)33-14-26(33)8-9-41(64)60-13-11-32(22-60)62-20-29(43-45(52)54-24-56-47(43)62)6-4-27-15-36-38(17-34(27)49)65-25(2)57-36/h3,8-9,15-20,23-24,26,31-33H,1,10-14,21-22H2,2H3,(H2,51,53,55)(H2,52,54,56)/b9-8+/t26?,31-,32-,33?/m0/s1.
What are the key properties of (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one?
(E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one has a molecular weight of 917.04 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-[4-amino-5-[2-(6-fluoro-2-methyl-1,3-benzothiazol-5-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-[2-[5-[2-[4-amino-7-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-6-fluoro-1,3-benzothiazol-2-yl]cyclopropyl]prop-2-en-1-one is sourced from PubChem (CID 170242455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).