4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

C28H33F2N7 — CID 129202791

IUPAC4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIInChI=1S/C28H33F2N7/c1-5-28(4)18(3)33-26-21(28)13-20(14-22(26)29)25-23(30)16-32-27(35-25)34-24-8-7-19(15-31-24)17-37-11-9-36(6-2)10-12-37/h7-8,13-16H,5-6,9-12,17H2,1-4H3,(H,31,32,34,35)
InChIKeyIFXJYXJVOYKBDP-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.47
Rot. Bonds7

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

4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 129202791) has the molecular formula C28H33F2N7 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID129202791
Molecular FormulaC28H33F2N7
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Name4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIInChI=1S/C28H33F2N7/c1-5-28(4)18(3)33-26-21(28)13-20(14-22(26)29)25-23(30)16-32-27(35-25)34-24-8-7-19(15-31-24)17-37-11-9-36(6-2)10-12-37/h7-8,13-16H,5-6,9-12,17H2,1-4H3,(H,31,32,34,35)
InChIKeyIFXJYXJVOYKBDP-UHFFFAOYSA-N
XLogP5.47
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.47
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)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 129202791) is 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1.
What is the InChIKey of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is IFXJYXJVOYKBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7/c1-5-28(4)18(3)33-26-21(28)13-20(14-22(26)29)25-23(30)16-32-27(35-25)34-24-8-7-19(15-31-24)17-37-11-9-36(6-2)10-12-37/h7-8,13-16H,5-6,9-12,17H2,1-4H3,(H,31,32,34,35).
What are the key properties of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 505.62 g/mol, XLogP of 5.47, 7 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)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 129202791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).