4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine

C26H29F2N7 — CID 129202770

IUPAC4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H29F2N7/c1-5-26(3)16(2)31-24-19(26)12-17(13-20(24)27)23-21(28)15-30-25(33-23)32-22-7-6-18(14-29-22)35-10-8-34(4)9-11-35/h6-7,12-15H,5,8-11H2,1-4H3,(H,29,30,32,33)
InChIKeySSIDJRGNBKXDGV-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.09
Rot. Bonds5

About 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine

4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 129202770) has the molecular formula C26H29F2N7 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID129202770
Molecular FormulaC26H29F2N7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Name4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H29F2N7/c1-5-26(3)16(2)31-24-19(26)12-17(13-20(24)27)23-21(28)15-30-25(33-23)32-22-7-6-18(14-29-22)35-10-8-34(4)9-11-35/h6-7,12-15H,5,8-11H2,1-4H3,(H,29,30,32,33)
InChIKeySSIDJRGNBKXDGV-UHFFFAOYSA-N
XLogP5.09
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 129202770) is 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21.
What is the InChIKey of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is SSIDJRGNBKXDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7/c1-5-26(3)16(2)31-24-19(26)12-17(13-20(24)27)23-21(28)15-30-25(33-23)32-22-7-6-18(14-29-22)35-10-8-34(4)9-11-35/h6-7,12-15H,5,8-11H2,1-4H3,(H,29,30,32,33).
What are the key properties of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 477.56 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 129202770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).