4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

C26H29FN8 — CID 166632956

IUPAC4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)c(C)nc5c4)n3)nc2)CC1
InChIInChI=1S/C26H29FN8/c1-4-34-9-11-35(12-10-34)16-19-5-8-24(28-14-19)32-26-29-15-21(27)25(33-26)20-6-7-22-23(13-20)31-18(3)17(2)30-22/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,28,29,32,33)
InChIKeyBXENBMCFYWCMMY-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.12
Rot. Bonds6

About 4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 166632956) has the molecular formula C26H29FN8 and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID166632956
Molecular FormulaC26H29FN8
Molecular Weight472.57 g/mol
Exact Mass472.25
IUPAC Name4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)c(C)nc5c4)n3)nc2)CC1
InChIInChI=1S/C26H29FN8/c1-4-34-9-11-35(12-10-34)16-19-5-8-24(28-14-19)32-26-29-15-21(27)25(33-26)20-6-7-22-23(13-20)31-18(3)17(2)30-22/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,28,29,32,33)
InChIKeyBXENBMCFYWCMMY-UHFFFAOYSA-N
XLogP4.12
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 166632956) is 4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(C)c(C)nc5c4)n3)nc2)CC1.
What is the InChIKey of 4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is BXENBMCFYWCMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8/c1-4-34-9-11-35(12-10-34)16-19-5-8-24(28-14-19)32-26-29-15-21(27)25(33-26)20-6-7-22-23(13-20)31-18(3)17(2)30-22/h5-8,13-15H,4,9-12,16H2,1-3H3,(H,28,29,32,33).
What are the key properties of 4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 472.57 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylquinoxalin-6-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 166632956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).