(E)-1-[(3S)-3-[4-amino-5-[2-(4,6-difluoro-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

C48H37F3N12O2S2 — CID 163536773

About (E)-1-[(3S)-3-[4-amino-5-[2-(4,6-difluoro-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-(4,6-difluoro-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 163536773) has the molecular formula C48H37F3N12O2S2 and a molecular weight of 935.03 g/mol. Its IUPAC name is (E)-1-[(3S)-3-[4-amino-5-[2-(4,6-difluoro-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-(4,6-difluoro-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: 163536773
• Molecular Formula: C48H37F3N12O2S2
• Molecular Weight: 935.03 g/mol
• Exact Mass: 934.26
• IUPAC Name: (E)-1-[(3S)-3-[4-amino-5-[2-(4,6-difluoro-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
• SMILES: C=CC(=O)N1CC[C@H](n2cc(C#Cc3cc4nc(C5CC5/C=C/C(=O)N5CC[C@H](n6cc(C#Cc7c(F)cc8sc(C)nc8c7F)c7c(N)ncnc76)C5)sc4cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C48H37F3N12O2S2/c1-3-38(64)60-12-10-29(20-60)62-18-27(40-44(52)54-22-56-46(40)62)5-4-26-15-35-36(16-33(26)49)67-48(59-35)32-14-25(32)7-9-39(65)61-13-11-30(21-61)63-19-28(41-45(53)55-23-57-47(41)63)6-8-31-34(50)17-37-43(42(31)51)58-24(2)66-37/h3,7,9,15-19,22-23,25,29-30,32H,1,10-14,20-21H2,2H3,(H2,52,54,56)(H2,53,55,57)/b9-7+/t25?,29-,30-,32?/m0/s1
• InChIKey: DXQYFNGBYPPPMB-WDIHQZJOSA-N
• XLogP: 7.18
• TPSA: 179.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.03
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-[4-amino-5-[2-(4,6-difluoro-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-(4,6-difluoro-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 163536773) is (E)-1-[(3S)-3-[4-amino-5-[2-(4,6-difluoro-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-(4,6-difluoro-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-(4,6-difluoro-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#Cc7c(F)cc8sc(C)nc8c7F)c7c(N)ncnc76)C5)sc4cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of (E)-1-[(3S)-3-[4-amino-5-[2-(4,6-difluoro-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 DXQYFNGBYPPPMB-WDIHQZJOSA-N. The full InChI is InChI=1S/C48H37F3N12O2S2/c1-3-38(64)60-12-10-29(20-60)62-18-27(40-44(52)54-22-56-46(40)62)5-4-26-15-35-36(16-33(26)49)67-48(59-35)32-14-25(32)7-9-39(65)61-13-11-30(21-61)63-19-28(41-45(53)55-23-57-47(41)63)6-8-31-34(50)17-37-43(42(31)51)58-24(2)66-37/h3,7,9,15-19,22-23,25,29-30,32H,1,10-14,20-21H2,2H3,(H2,52,54,56)(H2,53,55,57)/b9-7+/t25?,29-,30-,32?/m0/s1.

What are the key properties of (E)-1-[(3S)-3-[4-amino-5-[2-(4,6-difluoro-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-(4,6-difluoro-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 935.03 g/mol, XLogP of 7.18, 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-(4,6-difluoro-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 163536773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).