4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

C25H28FN7 — CID 129202518

IUPAC4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H28FN7/c1-4-25(3)16(2)30-21-7-5-17(13-19(21)25)23-20(26)15-29-24(32-23)31-22-8-6-18(14-28-22)33-11-9-27-10-12-33/h5-8,13-15,27H,4,9-12H2,1-3H3,(H,28,29,31,32)
InChIKeyCATPVVCQUODOLN-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.60
Rot. Bonds5

About 4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 129202518) has the molecular formula C25H28FN7 and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
PubChem CID129202518
Molecular FormulaC25H28FN7
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Name4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H28FN7/c1-4-25(3)16(2)30-21-7-5-17(13-19(21)25)23-20(26)15-29-24(32-23)31-22-8-6-18(14-28-22)33-11-9-27-10-12-33/h5-8,13-15,27H,4,9-12H2,1-3H3,(H,28,29,31,32)
InChIKeyCATPVVCQUODOLN-UHFFFAOYSA-N
XLogP4.60
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
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)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 129202518) is 4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is CCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21.
What is the InChIKey of 4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is CATPVVCQUODOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7/c1-4-25(3)16(2)30-21-7-5-17(13-19(21)25)23-20(26)15-29-24(32-23)31-22-8-6-18(14-28-22)33-11-9-27-10-12-33/h5-8,13-15,27H,4,9-12H2,1-3H3,(H,28,29,31,32).
What are the key properties of 4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
4-(3-ethyl-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 445.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 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)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 129202518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).