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

C27H32FN7 — CID 129202819

IUPAC4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIInChI=1S/C27H32FN7/c1-5-27(4)18(3)31-23-9-7-19(15-21(23)27)25-22(28)17-30-26(33-25)32-24-10-8-20(16-29-24)35-13-11-34(6-2)12-14-35/h7-10,15-17H,5-6,11-14H2,1-4H3,(H,29,30,32,33)
InChIKeyZAJRLIWINRGNKY-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.34
Rot. Bonds6

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

4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 129202819) has the molecular formula C27H32FN7 and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID129202819
Molecular FormulaC27H32FN7
Molecular Weight473.60 g/mol
Exact Mass473.27
IUPAC Name4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIInChI=1S/C27H32FN7/c1-5-27(4)18(3)31-23-9-7-19(15-21(23)27)25-22(28)17-30-26(33-25)32-24-10-8-20(16-29-24)35-13-11-34(6-2)12-14-35/h7-10,15-17H,5-6,11-14H2,1-4H3,(H,29,30,32,33)
InChIKeyZAJRLIWINRGNKY-UHFFFAOYSA-N
XLogP5.34
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 129202819) is 4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1.
What is the InChIKey of 4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is ZAJRLIWINRGNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7/c1-5-27(4)18(3)31-23-9-7-19(15-21(23)27)25-22(28)17-30-26(33-25)32-24-10-8-20(16-29-24)35-13-11-34(6-2)12-14-35/h7-10,15-17H,5-6,11-14H2,1-4H3,(H,29,30,32,33).
What are the key properties of 4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 473.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2,3-dimethylindol-5-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 129202819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).