6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide

C54H49N13O2S — CID 137387421

IUPAC6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide
SMILESCC(C)NC(=O)c1cc2ccc(N3CCC(Nc4ccc5[nH]nc(-c6cc(Nc7nc(-c8ccc9cc(C(=O)NC(C)C)sc9c8)nc8c7ccn8-c7ccccc7)cc7cn[nH]c67)c5c4)C3)cc2[nH]1
InChIInChI=1S/C54H49N13O2S/c1-29(2)56-53(68)45-21-31-12-14-39(26-44(31)60-45)66-18-16-36(28-66)58-35-13-15-43-41(24-35)49(65-63-43)42-25-37(20-34-27-55-64-48(34)42)59-51-40-17-19-67(38-8-6-5-7-9-38)52(40)62-50(61-51)33-11-10-32-22-47(70-46(32)23-33)54(69)57-30(3)4/h5-15,17,19-27,29-30,36,58,60H,16,18,28H2,1-4H3,(H,55,64)(H,56,68)(H,57,69)(H,63,65)(H,59,61,62)
InChIKeyVXWIRWPFSBNWRX-UHFFFAOYSA-N
MW944.14 g/mol
LogP10.91
Rot. Bonds12

About 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide

6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide (PubChem CID 137387421) has the molecular formula C54H49N13O2S and a molecular weight of 944.14 g/mol. Its IUPAC name is 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide
PubChem CID137387421
Molecular FormulaC54H49N13O2S
Molecular Weight944.14 g/mol
Exact Mass943.39
IUPAC Name6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide
SMILESCC(C)NC(=O)c1cc2ccc(N3CCC(Nc4ccc5[nH]nc(-c6cc(Nc7nc(-c8ccc9cc(C(=O)NC(C)C)sc9c8)nc8c7ccn8-c7ccccc7)cc7cn[nH]c67)c5c4)C3)cc2[nH]1
InChIInChI=1S/C54H49N13O2S/c1-29(2)56-53(68)45-21-31-12-14-39(26-44(31)60-45)66-18-16-36(28-66)58-35-13-15-43-41(24-35)49(65-63-43)42-25-37(20-34-27-55-64-48(34)42)59-51-40-17-19-67(38-8-6-5-7-9-38)52(40)62-50(61-51)33-11-10-32-22-47(70-46(32)23-33)54(69)57-30(3)4/h5-15,17,19-27,29-30,36,58,60H,16,18,28H2,1-4H3,(H,55,64)(H,56,68)(H,57,69)(H,63,65)(H,59,61,62)
InChIKeyVXWIRWPFSBNWRX-UHFFFAOYSA-N
XLogP10.91
TPSA189.36 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500944.14
LogP ≤ 510.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide?
The IUPAC name of 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide (CID 137387421) is 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide?
The canonical SMILES for 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide is CC(C)NC(=O)c1cc2ccc(N3CCC(Nc4ccc5[nH]nc(-c6cc(Nc7nc(-c8ccc9cc(C(=O)NC(C)C)sc9c8)nc8c7ccn8-c7ccccc7)cc7cn[nH]c67)c5c4)C3)cc2[nH]1.
What is the InChIKey of 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide?
The InChIKey is VXWIRWPFSBNWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N13O2S/c1-29(2)56-53(68)45-21-31-12-14-39(26-44(31)60-45)66-18-16-36(28-66)58-35-13-15-43-41(24-35)49(65-63-43)42-25-37(20-34-27-55-64-48(34)42)59-51-40-17-19-67(38-8-6-5-7-9-38)52(40)62-50(61-51)33-11-10-32-22-47(70-46(32)23-33)54(69)57-30(3)4/h5-15,17,19-27,29-30,36,58,60H,16,18,28H2,1-4H3,(H,55,64)(H,56,68)(H,57,69)(H,63,65)(H,59,61,62).
What are the key properties of 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide?
6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide has a molecular weight of 944.14 g/mol, XLogP of 10.91, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-[5-[[7-phenyl-2-[2-(propan-2-ylcarbamoyl)-1-benzothiophen-6-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-indazol-7-yl]-1H-indazol-5-yl]amino]pyrrolidin-1-yl]-N-propan-2-yl-1H-indole-2-carboxamide is sourced from PubChem (CID 137387421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).