6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide

C50H39N13O2S2 — CID 137387235

IUPAC6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sc(-c5cc(-c6cn[nH]c6)ccc5Nc5ccnc(-c6ccc7cc(C(=O)N(C)C)sc7c6)n5)cc4n3)cc2[nH]1
InChIInChI=1S/C50H39N13O2S2/c1-62(2)49(64)40-18-29-5-7-31(19-38(29)57-40)47-59-39-22-42(67-45(39)48(61-47)56-35-12-9-27(10-13-35)33-23-52-53-24-33)36-17-28(34-25-54-55-26-34)11-14-37(36)58-44-15-16-51-46(60-44)32-8-6-30-20-43(50(65)63(3)4)66-41(30)21-32/h5-26,57H,1-4H3,(H,52,53)(H,54,55)(H,51,58,60)(H,56,59,61)
InChIKeyCDPUMKISMNRRCZ-UHFFFAOYSA-N
MW918.08 g/mol
LogP10.85
Rot. Bonds11

About 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide

6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide (PubChem CID 137387235) has the molecular formula C50H39N13O2S2 and a molecular weight of 918.08 g/mol. Its IUPAC name is 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide
PubChem CID137387235
Molecular FormulaC50H39N13O2S2
Molecular Weight918.08 g/mol
Exact Mass917.28
IUPAC Name6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sc(-c5cc(-c6cn[nH]c6)ccc5Nc5ccnc(-c6ccc7cc(C(=O)N(C)C)sc7c6)n5)cc4n3)cc2[nH]1
InChIInChI=1S/C50H39N13O2S2/c1-62(2)49(64)40-18-29-5-7-31(19-38(29)57-40)47-59-39-22-42(67-45(39)48(61-47)56-35-12-9-27(10-13-35)33-23-52-53-24-33)36-17-28(34-25-54-55-26-34)11-14-37(36)58-44-15-16-51-46(60-44)32-8-6-30-20-43(50(65)63(3)4)66-41(30)21-32/h5-26,57H,1-4H3,(H,52,53)(H,54,55)(H,51,58,60)(H,56,59,61)
InChIKeyCDPUMKISMNRRCZ-UHFFFAOYSA-N
XLogP10.85
TPSA189.39 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.08
LogP ≤ 510.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide (CID 137387235) is 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sc(-c5cc(-c6cn[nH]c6)ccc5Nc5ccnc(-c6ccc7cc(C(=O)N(C)C)sc7c6)n5)cc4n3)cc2[nH]1.
What is the InChIKey of 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
The InChIKey is CDPUMKISMNRRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N13O2S2/c1-62(2)49(64)40-18-29-5-7-31(19-38(29)57-40)47-59-39-22-42(67-45(39)48(61-47)56-35-12-9-27(10-13-35)33-23-52-53-24-33)36-17-28(34-25-54-55-26-34)11-14-37(36)58-44-15-16-51-46(60-44)32-8-6-30-20-43(50(65)63(3)4)66-41(30)21-32/h5-26,57H,1-4H3,(H,52,53)(H,54,55)(H,51,58,60)(H,56,59,61).
What are the key properties of 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide has a molecular weight of 918.08 g/mol, XLogP of 10.85, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-[[2-[2-(dimethylcarbamoyl)-1-benzothiophen-6-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 137387235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).