6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide

C56H41F3N14O2S2 — CID 137387786

IUPAC6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide
SMILESO=C(NC1CC(F)C1)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4-c4csc5c(Nc6ccc(-c7cn[nH]c7)cc6)nc(-c6ccc7cc(C(=O)NC8CC(F)(F)C8)[nH]c7c6)nc45)c4sccc4n3)cc2[nH]1
InChIInChI=1S/C56H41F3N14O2S2/c57-35-18-37(19-35)65-54(74)45-14-29-1-3-31(16-43(29)67-45)50-70-42-11-12-76-48(42)52(72-50)69-41-10-7-28(34-24-62-63-25-34)13-39(41)40-26-77-49-47(40)71-51(73-53(49)64-36-8-5-27(6-9-36)33-22-60-61-23-33)32-4-2-30-15-46(68-44(30)17-32)55(75)66-38-20-56(58,59)21-38/h1-17,22-26,35,37-38,67-68H,18-21H2,(H,60,61)(H,62,63)(H,65,74)(H,66,75)(H,64,71,73)(H,69,70,72)
InChIKeyUARVTDYTQUMAPW-UHFFFAOYSA-N
MW1063.17 g/mol
LogP12.68
Rot. Bonds13

About 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide

6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide (PubChem CID 137387786) has the molecular formula C56H41F3N14O2S2 and a molecular weight of 1063.17 g/mol. Its IUPAC name is 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide
PubChem CID137387786
Molecular FormulaC56H41F3N14O2S2
Molecular Weight1063.17 g/mol
Exact Mass1062.29
IUPAC Name6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide
SMILESO=C(NC1CC(F)C1)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4-c4csc5c(Nc6ccc(-c7cn[nH]c7)cc6)nc(-c6ccc7cc(C(=O)NC8CC(F)(F)C8)[nH]c7c6)nc45)c4sccc4n3)cc2[nH]1
InChIInChI=1S/C56H41F3N14O2S2/c57-35-18-37(19-35)65-54(74)45-14-29-1-3-31(16-43(29)67-45)50-70-42-11-12-76-48(42)52(72-50)69-41-10-7-28(34-24-62-63-25-34)13-39(41)40-26-77-49-47(40)71-51(73-53(49)64-36-8-5-27(6-9-36)33-22-60-61-23-33)32-4-2-30-15-46(68-44(30)17-32)55(75)66-38-20-56(58,59)21-38/h1-17,22-26,35,37-38,67-68H,18-21H2,(H,60,61)(H,62,63)(H,65,74)(H,66,75)(H,64,71,73)(H,69,70,72)
InChIKeyUARVTDYTQUMAPW-UHFFFAOYSA-N
XLogP12.68
TPSA222.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001063.17
LogP ≤ 512.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide (CID 137387786) is 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide is O=C(NC1CC(F)C1)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4-c4csc5c(Nc6ccc(-c7cn[nH]c7)cc6)nc(-c6ccc7cc(C(=O)NC8CC(F)(F)C8)[nH]c7c6)nc45)c4sccc4n3)cc2[nH]1.
What is the InChIKey of 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide?
The InChIKey is UARVTDYTQUMAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41F3N14O2S2/c57-35-18-37(19-35)65-54(74)45-14-29-1-3-31(16-43(29)67-45)50-70-42-11-12-76-48(42)52(72-50)69-41-10-7-28(34-24-62-63-25-34)13-39(41)40-26-77-49-47(40)71-51(73-53(49)64-36-8-5-27(6-9-36)33-22-60-61-23-33)32-4-2-30-15-46(68-44(30)17-32)55(75)66-38-20-56(58,59)21-38/h1-17,22-26,35,37-38,67-68H,18-21H2,(H,60,61)(H,62,63)(H,65,74)(H,66,75)(H,64,71,73)(H,69,70,72).
What are the key properties of 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide?
6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide has a molecular weight of 1063.17 g/mol, XLogP of 12.68, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[2-[2-[(3,3-difluorocyclobutyl)carbamoyl]-1H-indol-6-yl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N-(3-fluorocyclobutyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 137387786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).