N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine

C46H39F2N7S2 — CID 135379986

IUPACN-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine
SMILESCc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2ccc(N(CCc3c(C)sc4c(C)cc(F)cc34)c3cc(-c4ccc5[nH]ccc5c4)ncn3)cc2)ncn1
InChIInChI=1S/C46H39F2N7S2/c1-26-17-33(47)20-38-36(28(3)56-45(26)38)12-15-50-43-22-41(51-24-53-43)30-5-8-35(9-6-30)55(16-13-37-29(4)57-46-27(2)18-34(48)21-39(37)46)44-23-42(52-25-54-44)31-7-10-40-32(19-31)11-14-49-40/h5-11,14,17-25,49H,12-13,15-16H2,1-4H3,(H,50,51,53)
InChIKeyLJTQBRGXFJSACJ-UHFFFAOYSA-N
MW792.00 g/mol
LogP12.06
Rot. Bonds11

About N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine

N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine (PubChem CID 135379986) has the molecular formula C46H39F2N7S2 and a molecular weight of 792.00 g/mol. Its IUPAC name is N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine
PubChem CID135379986
Molecular FormulaC46H39F2N7S2
Molecular Weight792.00 g/mol
Exact Mass791.27
IUPAC NameN-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine
SMILESCc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2ccc(N(CCc3c(C)sc4c(C)cc(F)cc34)c3cc(-c4ccc5[nH]ccc5c4)ncn3)cc2)ncn1
InChIInChI=1S/C46H39F2N7S2/c1-26-17-33(47)20-38-36(28(3)56-45(26)38)12-15-50-43-22-41(51-24-53-43)30-5-8-35(9-6-30)55(16-13-37-29(4)57-46-27(2)18-34(48)21-39(37)46)44-23-42(52-25-54-44)31-7-10-40-32(19-31)11-14-49-40/h5-11,14,17-25,49H,12-13,15-16H2,1-4H3,(H,50,51,53)
InChIKeyLJTQBRGXFJSACJ-UHFFFAOYSA-N
XLogP12.06
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.00
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine?
The IUPAC name of N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine (CID 135379986) is N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine is Cc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2ccc(N(CCc3c(C)sc4c(C)cc(F)cc34)c3cc(-c4ccc5[nH]ccc5c4)ncn3)cc2)ncn1.
What is the InChIKey of N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine?
The InChIKey is LJTQBRGXFJSACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39F2N7S2/c1-26-17-33(47)20-38-36(28(3)56-45(26)38)12-15-50-43-22-41(51-24-53-43)30-5-8-35(9-6-30)55(16-13-37-29(4)57-46-27(2)18-34(48)21-39(37)46)44-23-42(52-25-54-44)31-7-10-40-32(19-31)11-14-49-40/h5-11,14,17-25,49H,12-13,15-16H2,1-4H3,(H,50,51,53).
What are the key properties of N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine?
N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine has a molecular weight of 792.00 g/mol, XLogP of 12.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl-[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 135379986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).